(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

C28H41F3N4O7S — CID 507424

IUPAC(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
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)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C28H41F3N4O7S/c1-16(2)13-21(33-25(39)20(9-10-23(36)37)35-27(41)42-14-17(3)4)26(40)34-22(15-43)24(38)32-12-11-18-7-5-6-8-19(18)28(29,30)31/h5-8,16-17,20-22,43H,9-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t20-,21-,22-/m0/s1
InChIKeyYOCSXZBOOPKSTO-FKBYEOEOSA-N
MW634.72 g/mol
LogP2.93
Rot. Bonds17

About (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

(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 (PubChem CID 507424) has the molecular formula C28H41F3N4O7S and a molecular weight of 634.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID507424
Molecular FormulaC28H41F3N4O7S
Molecular Weight634.72 g/mol
Exact Mass634.26
IUPAC Name(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
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)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C28H41F3N4O7S/c1-16(2)13-21(33-25(39)20(9-10-23(36)37)35-27(41)42-14-17(3)4)26(40)34-22(15-43)24(38)32-12-11-18-7-5-6-8-19(18)28(29,30)31/h5-8,16-17,20-22,43H,9-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t20-,21-,22-/m0/s1
InChIKeyYOCSXZBOOPKSTO-FKBYEOEOSA-N
XLogP2.93
TPSA162.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)-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-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507414
5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid
CID 507533
(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
(4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
CID 507585
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(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
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-methylpropyl N-[1-[[4-methyl-1-[[1-[(4-methyl-3-oxopentyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123584607
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chloro-4-methoxycarbonylphenyl)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-(2-chloro-4-methylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;methane;methyl 4-[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]-3-chlorobenzoate;methyl 4-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethyl]-3-chlorobenzoate;(2S)-2-(2-methylpropoxycarbonylamino)pentanoic acid
CID 159243966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)NCCc1ccccc1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is YOCSXZBOOPKSTO-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H41F3N4O7S/c1-16(2)13-21(33-25(39)20(9-10-23(36)37)35-27(41)42-14-17(3)4)26(40)34-22(15-43)24(38)32-12-11-18-7-5-6-8-19(18)28(29,30)31/h5-8,16-17,20-22,43H,9-15H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)/t20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 634.72 g/mol, XLogP of 2.93, 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-3-sulfanyl-1-[2-[2-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).