2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid

• ChemBase ID: 153399
• Molecular Formular: C52H77N15O12
• Molecular Mass: 1104.26108
• Monoisotopic Mass: 1103.58761298
• SMILES: c1ccc(cc1)CC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C52H77N15O12/c53-24-8-7-17-36(63-49(77)39-18-10-26-66(39)50(78)33(54)16-9-25-59-52(57)58)51(79)67-27-11-19-40(67)48(76)62-35(21-23-42(56)69)45(73)61-34(20-22-41(55)68)46(74)65-38(29-32-14-5-2-6-15-32)47(75)64-37(44(72)60-30-43(70)71)28-31-12-3-1-4-13-31/h1-6,12-15,33-40H,7-11,16-30,53-54H2,(H2,55,68)(H2,56,69)(H,60,72)(H,61,73)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,70,71)(H4,57,58,59)
• InChIKey: FVHHQLNFRHVTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
• IUPAC Traditional name: (2-{2-[2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-4-carbamoylbutanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
• Synonyms: Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly; Substance P Fragment 1-9

Database IDs

• CAS Number: 57468-17-4
• PubChem SID: 162247538
• PubChem CID: 14178996

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: -0.7464657
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -11.813519
• LogD (pH = 7.4): -9.710927
• Log P: -6.757358
• Molar Refractivity: 294.962 cm^3
• Polarizability: 111.03746 Å^3
• Polar Surface Area: 452.64 Å^2
• Rotatable Bonds: 33

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)
• Empirical Formula (Hill Notation): C52H77N15O12