(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane

C36H43N5O5S — CID 158336057

IUPAC(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane
SMILESCc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc(N)ccc2C(=O)N2CCCC2)ccc1[C@@H](C)CCC(=O)O.S
InChIInChI=1S/C36H41N5O5.H2S/c1-22(6-13-32(42)43)29-11-8-25(18-23(29)2)33(39-28-10-7-24-14-15-38-34(44)31(24)20-28)36(46)40(3)21-26-19-27(37)9-12-30(26)35(45)41-16-4-5-17-41;/h7-12,14-15,18-20,22,33,39H,4-6,13,16-17,21,37H2,1-3H3,(H,38,44)(H,42,43);1H2/t22-,33?;/m0./s1
InChIKeyGQPBFDCMHFFWSJ-DRHVDYARSA-N
MW657.84 g/mol
LogP5.55
Rot. Bonds11

About (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane

(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane (PubChem CID 158336057) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane.

Molecular Properties

Compound Name(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane
PubChem CID158336057
Molecular FormulaC36H43N5O5S
Molecular Weight657.84 g/mol
Exact Mass657.30
IUPAC Name(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane
SMILESCc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc(N)ccc2C(=O)N2CCCC2)ccc1[C@@H](C)CCC(=O)O.S
InChIInChI=1S/C36H41N5O5.H2S/c1-22(6-13-32(42)43)29-11-8-25(18-23(29)2)33(39-28-10-7-24-14-15-38-34(44)31(24)20-28)36(46)40(3)21-26-19-27(37)9-12-30(26)35(45)41-16-4-5-17-41;/h7-12,14-15,18-20,22,33,39H,4-6,13,16-17,21,37H2,1-3H3,(H,38,44)(H,42,43);1H2/t22-,33?;/m0./s1
InChIKeyGQPBFDCMHFFWSJ-DRHVDYARSA-N
XLogP5.55
TPSA148.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane?
The IUPAC name of (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane (CID 158336057) is (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane.
What is the SMILES notation for (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane?
The canonical SMILES for (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane is Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc(N)ccc2C(=O)N2CCCC2)ccc1[C@@H](C)CCC(=O)O.S.
What is the InChIKey of (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane?
The InChIKey is GQPBFDCMHFFWSJ-DRHVDYARSA-N. The full InChI is InChI=1S/C36H41N5O5.H2S/c1-22(6-13-32(42)43)29-11-8-25(18-23(29)2)33(39-28-10-7-24-14-15-38-34(44)31(24)20-28)36(46)40(3)21-26-19-27(37)9-12-30(26)35(45)41-16-4-5-17-41;/h7-12,14-15,18-20,22,33,39H,4-6,13,16-17,21,37H2,1-3H3,(H,38,44)(H,42,43);1H2/t22-,33?;/m0./s1.
What are the key properties of (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane?
(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane has a molecular weight of 657.84 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane is sourced from PubChem (CID 158336057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).