(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid

C29H44N4O7S — CID 507414

IUPAC(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
SMILESCC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C29H44N4O7S/c1-18(2)14-22(31-26(37)21(10-11-24(34)35)33-28(39)40-15-19(3)4)27(38)32-23(16-41)25(36)30-17-29(12-13-29)20-8-6-5-7-9-20/h5-9,18-19,21-23,41H,10-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKeyUXDFWFYIGDXPAC-VABKMULXSA-N
MW592.76 g/mol
LogP2.40
Rot. Bonds17

About (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid

(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 507414) has the molecular formula C29H44N4O7S and a molecular weight of 592.76 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
PubChem CID507414
Molecular FormulaC29H44N4O7S
Molecular Weight592.76 g/mol
Exact Mass592.29
IUPAC Name(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
SMILESCC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C29H44N4O7S/c1-18(2)14-22(31-26(37)21(10-11-24(34)35)33-28(39)40-15-19(3)4)27(38)32-23(16-41)25(36)30-17-29(12-13-29)20-8-6-5-7-9-20/h5-9,18-19,21-23,41H,10-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKeyUXDFWFYIGDXPAC-VABKMULXSA-N
XLogP2.40
TPSA162.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-sulfanyl-1-[2-[2-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507424
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
CID 503495
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(3-hydroxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507432
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10283854
(4S)-4-benzamido-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 507493
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18293615
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18258579
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22706500
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18256193
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696687

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid (CID 507414) is (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid is CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC1(c2ccccc2)CC1.
What is the InChIKey of (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?
The InChIKey is UXDFWFYIGDXPAC-VABKMULXSA-N. The full InChI is InChI=1S/C29H44N4O7S/c1-18(2)14-22(31-26(37)21(10-11-24(34)35)33-28(39)40-15-19(3)4)27(38)32-23(16-41)25(36)30-17-29(12-13-29)20-8-6-5-7-9-20/h5-9,18-19,21-23,41H,10-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 592.76 g/mol, XLogP of 2.40, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).