4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid

C28H42N4O9S — CID 503495

IUPAC4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic 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)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H42N4O9S/c1-16(2)13-21(30-25(36)20(9-10-23(33)34)32-28(40)41-14-17(3)4)26(37)31-22(15-42)24(35)29-12-11-18-5-7-19(8-6-18)27(38)39/h5-8,16-17,20-22,42H,9-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,40)(H,33,34)(H,38,39)/t20-,21-,22-/m0/s1
InChIKeyOHCVWGFALBQESO-FKBYEOEOSA-N
MW610.73 g/mol
LogP1.60
Rot. Bonds18

About 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid

4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid (PubChem CID 503495) has the molecular formula C28H42N4O9S and a molecular weight of 610.73 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
PubChem CID503495
Molecular FormulaC28H42N4O9S
Molecular Weight610.73 g/mol
Exact Mass610.27
IUPAC Name4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic 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)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H42N4O9S/c1-16(2)13-21(30-25(36)20(9-10-23(33)34)32-28(40)41-14-17(3)4)26(37)31-22(15-42)24(35)29-12-11-18-5-7-19(8-6-18)27(38)39/h5-8,16-17,20-22,42H,9-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,40)(H,33,34)(H,38,39)/t20-,21-,22-/m0/s1
InChIKeyOHCVWGFALBQESO-FKBYEOEOSA-N
XLogP1.60
TPSA200.23 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 51.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-(2-methylpropoxycarbonylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(3,4-dichlorophenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 53363369
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 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) is 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic 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)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
The InChIKey is OHCVWGFALBQESO-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H42N4O9S/c1-16(2)13-21(30-25(36)20(9-10-23(33)34)32-28(40)41-14-17(3)4)26(37)31-22(15-42)24(35)29-12-11-18-5-7-19(8-6-18)27(38)39/h5-8,16-17,20-22,42H,9-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,40)(H,33,34)(H,38,39)/t20-,21-,22-/m0/s1.
What are the key properties of 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid?
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid has a molecular weight of 610.73 g/mol, XLogP of 1.60, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 503495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).