(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}hexanamido]propanamido]-3-hydroxypropanamido]-N-[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide

• ChemBase ID: 153966
• Molecular Formular: C54H84N14O14S
• Molecular Mass: 1185.39516
• Monoisotopic Mass: 1184.60121444
• SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)N)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CO)C)NC(=O)CNC(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C54H84N14O14S/c1-30(2)24-38(51(79)64-35(46(58)74)21-23-83-5)63-44(73)27-59-48(76)39(25-33-14-8-6-9-15-33)66-52(80)40(26-34-16-10-7-11-17-34)67-50(78)37(19-20-42(56)71)65-53(81)41(29-69)68-47(75)31(3)61-49(77)36(18-12-13-22-55)62-43(72)28-60-54(82)45(57)32(4)70/h6-11,14-17,30-32,35-41,45,69-70H,12-13,18-29,55,57H2,1-5H3,(H2,56,71)(H2,58,74)(H,59,76)(H,60,82)(H,61,77)(H,62,72)(H,63,73)(H,64,79)(H,65,81)(H,66,80)(H,67,78)(H,68,75)/t31-,32+,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1
• InChIKey: NYBLUYYRUFKGTB-XJCFQSCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}hexanamido]propanamido]-3-hydroxypropanamido]-N-[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3R)-2-amino-3-hydroxybutanamido]acetamido}hexanamido]propanamido]-3-hydroxypropanamido]-N-[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide
• Synonyms: hHK-1; Hemokinin 1 human

Database IDs

• CAS Number: 491851-53-7
• MDL Number: MFCD06656083
• PubChem SID: 162248105
• PubChem CID: 71311766

CALCULATED PROPERTIES

• Acid pKa: 11.42294
• H Acceptors: 16
• H Donor: 16
• LogD (pH = 5.5): -10.73791
• LogD (pH = 7.4): -8.665966
• Log P: -5.8482985
• Molar Refractivity: 303.737 cm^3
• Polarizability: 119.40066 Å^3
• Polar Surface Area: 469.68 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white solid

Safety Information

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

Pharmacology Properties

• Gene Information: human ... TAC4(255061)

Product Information

• Purity: ≥98% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C54H82N14O14S

DETAILS

Sigma Aldrich - H1664

Amino Acid Sequence
Thr-Gly-Lys-Ala-Ser-Gln-Phe-Phe-Gly-Leu-Met-NH2
Biochem/physiol Actions
NK1 tachykinin receptor agonist.