2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2-aminophenyl)formamido]-3,3-dimethylbutanamido]-3-carbamoyl-3,3-dimethylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-(4-hydroxy-3-nitrophenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid; trifluoroacetic acid

• ChemBase ID: 155705
• Molecular Formular: C66H96F3N19O21
• Molecular Mass: 1548.5783496
• Monoisotopic Mass: 1547.69802585
• SMILES: C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(c(c1)[N+](=O)[O-])O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)(C)C(=O)N)NC(=O)[C@H](C(C)(C)C)NC(=O)c1ccccc1N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)Cc1ccc(c(c1)[N+](=O)[O-])O)CC(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C(=O)N)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)c1ccccc1N)C)CO
• InChI: InChI=1S/C64H95N19O19.C2HF3O2/c1-31(2)25-40(52(91)78-42(27-34-19-22-46(87)45(28-34)83(101)102)54(93)77-41(26-33-17-20-35(86)21-18-33)53(92)75-39(59(98)99)16-12-24-72-62(69)70)76-51(90)38(15-11-23-71-61(67)68)74-55(94)44(30-85)80-56(95)43(29-84)79-49(88)32(3)73-58(97)48(64(7,8)60(66)100)82-57(96)47(63(4,5)6)81-50(89)36-13-9-10-14-37(36)65;3-2(4,5)1(6)7/h9-10,13-14,17-22,28,31-32,38-44,47-48,84-87H,11-12,15-16,23-27,29-30,65H2,1-8H3,(H2,66,100)(H,73,97)(H,74,94)(H,75,92)(H,76,90)(H,77,93)(H,78,91)(H,79,88)(H,80,95)(H,81,89)(H,82,96)(H,98,99)(H4,67,68,71)(H4,69,70,72);(H,6,7)/t32-,38-,39?,40-,41-,42-,43-,44-,47+,48+;/m0./s1
• InChIKey: AVOKUJVDHVLGSV-MILPVBHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2-aminophenyl)formamido]-3,3-dimethylbutanamido]-3-carbamoyl-3,3-dimethylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-(4-hydroxy-3-nitrophenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid; trifluoroacetic acid
• IUPAC Traditional name: 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2-aminophenyl)formamido]-3,3-dimethylbutanamido]-3-carbamoyl-3,3-dimethylpropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-(4-hydroxy-3-nitrophenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanoic acid; trifluoroacetic acid
• Synonyms: Anthraniloyl-Gly(t-Butyl)-Asn(Methyl)2-Ala-Ser-Ser-Arg-Leu-3-nitro-Tyr-Arg; 2-Aminobenzoyl-Gly(t-butyl)-Asn(methyl)2-Ala-Ser-Ser-Arg-Leu-Tyr(NO2)-Tyr-Arg trifluoroacetate salt

Database IDs

• CAS Number: 204909-37-5
• MDL Number: MFCD03452831
• PubChem SID: 162249843
• PubChem CID: 71312208

CALCULATED PROPERTIES

• Acid pKa: 3.3828707
• H Acceptors: 26
• H Donor: 23
• LogD (pH = 5.5): -7.1136284
• LogD (pH = 7.4): -8.054544
• Log P: -8.498661
• Molar Refractivity: 385.4525 cm^3
• Polarizability: 139.81691 Å^3
• Polar Surface Area: 647.95 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: >94% (HPLC)
• Mol. Weight: mol wt 1384.56
• Empirical Formula (Hill Notation): C61H97N19O18

DETAILS

Sigma Aldrich - A9846

Amino Acid Sequence
Abz-Gly-tBu-Asn-Me-Me-Ala-Ser-Ser-Arg-Leu-NO2-Tyr-Arg
Application
Fluorogenic substrate for the determination of human cytomegalovirus protease