2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-N-{1-[(1-{2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-phenylethyl}pentanediamide

• ChemBase ID: 131660
• Molecular Formular: C66H102N18O13S
• Molecular Mass: 1387.69388
• Monoisotopic Mass: 1386.75944641
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)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)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C66H102N18O13S/c1-39(2)36-47(58(90)75-43(55(71)87)29-35-98-3)80-62(94)52-24-15-34-84(52)65(97)49(38-41-18-8-5-9-19-41)81-59(91)48(37-40-16-6-4-7-17-40)79-57(89)44(25-27-53(69)85)76-56(88)45(26-28-54(70)86)77-60(92)51-23-14-33-83(51)64(96)46(21-10-11-30-67)78-61(93)50-22-13-32-82(50)63(95)42(68)20-12-31-74-66(72)73/h4-9,16-19,39,42-52H,10-15,20-38,67-68H2,1-3H3,(H2,69,85)(H2,70,86)(H2,71,87)(H,75,90)(H,76,88)(H,77,92)(H,78,93)(H,79,89)(H,80,94)(H,81,91)(H4,72,73,74)
• InChIKey: UFBNSKYNZDUWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-N-{1-[(1-{2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-phenylethyl}pentanediamide
• IUPAC Traditional name: 2-(2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido)-N-{1-[(1-{2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2-phenylethyl}pentanediamide
• Synonyms: Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Pro-Leu-Met-NH2; [Pro9]-Substance P

Database IDs

• CAS Number: 104486-69-3
• MDL Number: MFCD00214104
• PubChem SID: 162225937; 24899730
• PubChem CID: 5142289

CALCULATED PROPERTIES

• Acid pKa: 11.492154
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -11.713963
• LogD (pH = 7.4): -9.608943
• Log P: -4.91355
• Molar Refractivity: 374.3243 cm^3
• Polarizability: 142.23862 Å^3
• Polar Surface Area: 507.84 Å^2
• Rotatable Bonds: 41
• 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)