(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

C27H42N4O8S — CID 507432

IUPAC(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
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)NCCc1cccc(O)c1
InChIInChI=1S/C27H42N4O8S/c1-16(2)12-21(29-25(36)20(8-9-23(33)34)31-27(38)39-14-17(3)4)26(37)30-22(15-40)24(35)28-11-10-18-6-5-7-19(32)13-18/h5-7,13,16-17,20-22,32,40H,8-12,14-15H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKeyBCWPXTSEVXNJPO-FKBYEOEOSA-N
MW582.72 g/mol
LogP1.61
Rot. Bonds17

About (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

(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 (PubChem CID 507432) has the molecular formula C27H42N4O8S and a molecular weight of 582.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID507432
Molecular FormulaC27H42N4O8S
Molecular Weight582.72 g/mol
Exact Mass582.27
IUPAC Name(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
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)NCCc1cccc(O)c1
InChIInChI=1S/C27H42N4O8S/c1-16(2)12-21(29-25(36)20(8-9-23(33)34)31-27(38)39-14-17(3)4)26(37)30-22(15-40)24(35)28-11-10-18-6-5-7-19(32)13-18/h5-7,13,16-17,20-22,32,40H,8-12,14-15H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKeyBCWPXTSEVXNJPO-FKBYEOEOSA-N
XLogP1.61
TPSA183.16 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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)-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)-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
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(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
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22298597
(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)-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
(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
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)NCCc1cccc(O)c1.
What is the InChIKey of (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?
The InChIKey is BCWPXTSEVXNJPO-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H42N4O8S/c1-16(2)12-21(29-25(36)20(8-9-23(33)34)31-27(38)39-14-17(3)4)26(37)30-22(15-40)24(35)28-11-10-18-6-5-7-19(32)13-18/h5-7,13,16-17,20-22,32,40H,8-12,14-15H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34)/t20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.72 g/mol, XLogP of 1.61, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 507432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).