(3S)-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanoic acid

• ChemBase ID: 131683
• Molecular Formular: C60H92N16O15S
• Molecular Mass: 1309.53568
• Monoisotopic Mass: 1308.66487732
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=N)N)CC(=O)O)CO)N
• InChI: InChI=1S/C60H92N16O15S/c1-34(2)28-41(53(85)69-39(50(63)82)22-27-92-3)68-48(79)32-67-51(83)42(30-36-18-20-37(78)21-19-36)71-54(86)43(29-35-12-5-4-6-13-35)72-52(84)40(15-9-24-66-60(64)65)70-55(87)44(31-49(80)81)73-56(88)47-17-11-26-76(47)59(91)45(33-77)74-57(89)46-16-10-25-75(46)58(90)38(62)14-7-8-23-61/h4-6,12-13,18-21,34,38-47,77-78H,7-11,14-17,22-33,61-62H2,1-3H3,(H2,63,82)(H,67,83)(H,68,79)(H,69,85)(H,70,87)(H,71,86)(H,72,84)(H,73,88)(H,74,89)(H,80,81)(H4,64,65,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: CBWGJMUZXSIZFG-CIRMSXBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanoic acid
• IUPAC Traditional name: (3S)-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}propanoic acid
• Synonyms: Lys-Pro-Ser-Pro-Asp-Arg-Phe-Tyr-Gly-Leu-Met-NH2; Ranatachykinin A

Database IDs

• CAS Number: 135690-47-0
• MDL Number: MFCD00237247
• PubChem SID: 162225960
• PubChem CID: 195814

CALCULATED PROPERTIES

• Acid pKa: 3.624015
• H Acceptors: 20
• H Donor: 17
• LogD (pH = 5.5): -11.751894
• LogD (pH = 7.4): -9.645375
• Log P: -7.2765718
• Molar Refractivity: 346.4761 cm^3
• Polarizability: 131.33115 Å^3
• Polar Surface Area: 508.21 Å^2
• Rotatable Bonds: 39
• 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