2-({1-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}acetamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)pentanedioic acid

• ChemBase ID: 131105
• Molecular Formular: C62H97N21O16S
• Molecular Mass: 1424.62968
• Monoisotopic Mass: 1423.71428713
• SMILES: CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCC(=O)O)CCCNC(=N)N)C(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C62H97N21O16S/c1-34(2)50(57(96)75-33-48(87)76-42(15-9-26-72-62(68)69)58(97)83-27-10-16-45(83)56(95)81-43(59(98)99)21-22-49(88)89)82-54(93)40(14-8-25-71-61(66)67)79-52(91)39(13-7-24-70-60(64)65)78-53(92)41(23-28-100-3)80-55(94)44(30-35-11-5-4-6-12-35)77-47(86)32-73-46(85)31-74-51(90)38(63)29-36-17-19-37(84)20-18-36/h4-6,11-12,17-20,34,38-45,50,84H,7-10,13-16,21-33,63H2,1-3H3,(H,73,85)(H,74,90)(H,75,96)(H,76,87)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,81,95)(H,82,93)(H,88,89)(H,98,99)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)
• InChIKey: LNSYPNFYYCUMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}acetamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)pentanedioic acid
• IUPAC Traditional name: 2-({1-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}acetamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)pentanedioic acid
• Synonyms: BAM-12P; Tyr-Gly-Gly-Phe-Met-Arg-Arg-Val-Gly-Arg-Pro-Glu; Bovine adrenal medulla dodecapeptide

Database IDs

• CAS Number: 75513-71-2
• MDL Number: MFCD00076689
• PubChem SID: 24891753; 162225383
• PubChem CID: 25077280

CALCULATED PROPERTIES

• Acid pKa: 3.0476248
• H Acceptors: 26
• H Donor: 23
• LogD (pH = 5.5): -14.335504
• LogD (pH = 7.4): -12.647288
• Log P: -11.751194
• Molar Refractivity: 393.3471 cm^3
• Polarizability: 140.25975 Å^3
• Polar Surface Area: 617.86 Å^2
• Rotatable Bonds: 45
• 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: ≥97% (HPLC)