(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

C29H32ClN3O4S — CID 11555816

IUPAC(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CSCc1ccc(-c2ccccc2)cc1)NC(=O)CC[C@H](N)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O4S/c1-19(21-11-13-24(30)14-12-21)32-28(35)26(33-27(34)16-15-25(31)29(36)37)18-38-17-20-7-9-23(10-8-20)22-5-3-2-4-6-22/h2-14,19,25-26H,15-18,31H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t19-,25-,26-/m0/s1
InChIKeyUFLRUVLZOVRCRG-CNVLFFCLSA-N
MW554.11 g/mol
LogP4.79
Rot. Bonds13

About (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11555816) has the molecular formula C29H32ClN3O4S and a molecular weight of 554.11 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11555816
Molecular FormulaC29H32ClN3O4S
Molecular Weight554.11 g/mol
Exact Mass553.18
IUPAC Name(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CSCc1ccc(-c2ccccc2)cc1)NC(=O)CC[C@H](N)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN3O4S/c1-19(21-11-13-24(30)14-12-21)32-28(35)26(33-27(34)16-15-25(31)29(36)37)18-38-17-20-7-9-23(10-8-20)22-5-3-2-4-6-22/h2-14,19,25-26H,15-18,31H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t19-,25-,26-/m0/s1
InChIKeyUFLRUVLZOVRCRG-CNVLFFCLSA-N
XLogP4.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.11
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 20731911
(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11512834
ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 74424728
4-[4-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[N-(carboxymethyl)anilino]-3-oxopropyl]sulfanylmethyl]phenyl]benzoic acid
CID 69261523
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57436118
benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 10056383
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42889731
(2S)-2-amino-N-[1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 104897669
4-amino-N-[1-(4-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559125
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 11555816) is (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CSCc1ccc(-c2ccccc2)cc1)NC(=O)CC[C@H](N)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is UFLRUVLZOVRCRG-CNVLFFCLSA-N. The full InChI is InChI=1S/C29H32ClN3O4S/c1-19(21-11-13-24(30)14-12-21)32-28(35)26(33-27(34)16-15-25(31)29(36)37)18-38-17-20-7-9-23(10-8-20)22-5-3-2-4-6-22/h2-14,19,25-26H,15-18,31H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t19-,25-,26-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 554.11 g/mol, XLogP of 4.79, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfanyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11555816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).