2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate

C28H38N2O4S — CID 145374744

IUPAC2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)N([C@@H](C)C=O)C(C)(C)S
InChIInChI=1S/C28H38N2O4S/c1-19(2)17-24(25(32)30(20(3)18-31)28(6,7)35)29-26(33)34-27(4,5)23-15-13-22(14-16-23)21-11-9-8-10-12-21/h8-16,18-20,24,35H,17H2,1-7H3,(H,29,33)/t20-,24-/m0/s1
InChIKeyNYXPWZQGJUGERW-RDPSFJRHSA-N
MW498.69 g/mol
LogP5.81
Rot. Bonds10

About 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate

2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate (PubChem CID 145374744) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate
PubChem CID145374744
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC Name2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)N([C@@H](C)C=O)C(C)(C)S
InChIInChI=1S/C28H38N2O4S/c1-19(2)17-24(25(32)30(20(3)18-31)28(6,7)35)29-26(33)34-27(4,5)23-15-13-22(14-16-23)21-11-9-8-10-12-21/h8-16,18-20,24,35H,17H2,1-7H3,(H,29,33)/t20-,24-/m0/s1
InChIKeyNYXPWZQGJUGERW-RDPSFJRHSA-N
XLogP5.81
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045294
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 132581420
cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
CID 74934592
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044439
benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127263538
tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046733
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046149
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18046730
methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 132581418

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate?
The IUPAC name of 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate (CID 145374744) is 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate?
The canonical SMILES for 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)N([C@@H](C)C=O)C(C)(C)S.
What is the InChIKey of 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate?
The InChIKey is NYXPWZQGJUGERW-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-19(2)17-24(25(32)30(20(3)18-31)28(6,7)35)29-26(33)34-27(4,5)23-15-13-22(14-16-23)21-11-9-8-10-12-21/h8-16,18-20,24,35H,17H2,1-7H3,(H,29,33)/t20-,24-/m0/s1.
What are the key properties of 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate?
2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate has a molecular weight of 498.69 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 145374744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).