(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-1-[(2S)-3-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}pentanediamide

• ChemBase ID: 155310
• Molecular Formular: C61H84N16O13S
• Molecular Mass: 1281.48406
• Monoisotopic Mass: 1280.61244783
• SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)C)Cc1ccccc1
• InChI: InChI=1S/C61H84N16O13S/c1-32(2)50(60(89)66-30-49(80)70-45(27-37-29-64-31-67-37)58(87)73-43(25-35-13-8-7-9-14-35)57(86)71-40(52(63)81)22-24-91-6)75-53(82)34(5)68-56(85)44(26-36-28-65-39-16-11-10-15-38(36)39)74-54(83)42(18-20-47(62)78)72-59(88)46-17-12-23-77(46)61(90)51(33(3)4)76-55(84)41-19-21-48(79)69-41/h7-11,13-16,28-29,31-34,40-46,50-51,65H,12,17-27,30H2,1-6H3,(H2,62,78)(H2,63,81)(H,64,67)(H,66,89)(H,68,85)(H,69,79)(H,70,80)(H,71,86)(H,72,88)(H,73,87)(H,74,83)(H,75,82)(H,76,84)/t34-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1
• InChIKey: AUOCWSNQHWTPIJ-JMYPGRSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-1-[(2S)-3-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}pentanediamide
• IUPAC Traditional name: (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-1-[(2S)-3-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoyl]pyrrolidin-2-yl]formamido}pentanediamide
• Synonyms: pGlu-Val-Pro-Gln-Trp-Ala-Val-Gly-His-Phe-Met-NH2; Ranatensin

Database IDs

• CAS Number: 29451-71-6
• MDL Number: MFCD00167518
• PubChem SID: 24899412; 162249448
• PubChem CID: 16219937

CALCULATED PROPERTIES

• Acid pKa: 11.1391735
• H Acceptors: 14
• H Donor: 14
• LogD (pH = 5.5): -3.8947878
• LogD (pH = 7.4): -3.1628234
• Log P: -3.1124809
• Molar Refractivity: 331.0922 cm^3
• Polarizability: 130.09732 Å^3
• Polar Surface Area: 441.96 Å^2
• Rotatable Bonds: 34
• 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: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C61H84N16O13S