(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

C30H40N4O7S — CID 507493

IUPAC(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
SMILESCOc1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H40N4O7S/c1-19(2)17-24(33-29(39)23(13-14-26(35)36)32-27(37)21-7-5-4-6-8-21)30(40)34-25(18-42)28(38)31-16-15-20-9-11-22(41-3)12-10-20/h4-12,19,23-25,42H,13-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t23-,24-,25-/m0/s1
InChIKeyBHLWCOXPRHDOTL-SDHOMARFSA-N
MW600.74 g/mol
LogP1.96
Rot. Bonds17

About (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

(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 (PubChem CID 507493) has the molecular formula C30H40N4O7S and a molecular weight of 600.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID507493
Molecular FormulaC30H40N4O7S
Molecular Weight600.74 g/mol
Exact Mass600.26
IUPAC Name(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
SMILESCOc1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H40N4O7S/c1-19(2)17-24(33-29(39)23(13-14-26(35)36)32-27(37)21-7-5-4-6-8-21)30(40)34-25(18-42)28(38)31-16-15-20-9-11-22(41-3)12-10-20/h4-12,19,23-25,42H,13-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t23-,24-,25-/m0/s1
InChIKeyBHLWCOXPRHDOTL-SDHOMARFSA-N
XLogP1.96
TPSA162.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(3-cyclopentylpropanoylamino)-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 507527
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)-4-[(3-bromobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 507497
(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
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 3724243
(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-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
(2R)-2-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 119364694
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is BHLWCOXPRHDOTL-SDHOMARFSA-N. The full InChI is InChI=1S/C30H40N4O7S/c1-19(2)17-24(33-29(39)23(13-14-26(35)36)32-27(37)21-7-5-4-6-8-21)30(40)34-25(18-42)28(38)31-16-15-20-9-11-22(41-3)12-10-20/h4-12,19,23-25,42H,13-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.74 g/mol, XLogP of 1.96, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 507493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).