(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid

C29H26N2O4S — CID 69016770

IUPAC(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)N(Cc1cccc(-c2cccs2)c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N2O4S/c30-28(34)25(15-16-27(32)33)31(19-20-6-4-9-24(18-20)26-10-5-17-36-26)29(35)23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-14,17-18,25H,15-16,19H2,(H2,30,34)(H,32,33)/t25-/m0/s1
InChIKeyKZKVAHYXQRUESQ-VWLOTQADSA-N
MW498.60 g/mol
LogP5.44
Rot. Bonds10

About (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid

(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid (PubChem CID 69016770) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
PubChem CID69016770
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)N(Cc1cccc(-c2cccs2)c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N2O4S/c30-28(34)25(15-16-27(32)33)31(19-20-6-4-9-24(18-20)26-10-5-17-36-26)29(35)23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-14,17-18,25H,15-16,19H2,(H2,30,34)(H,32,33)/t25-/m0/s1
InChIKeyKZKVAHYXQRUESQ-VWLOTQADSA-N
XLogP5.44
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid with MolForge

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Related Compounds

(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
CID 67333871
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
(3-thiophen-2-ylphenyl)methanol
CID 7537586
N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900
(2S)-5-amino-2-[2-[3-(4-formylphenyl)phenyl]ethyl-(4-phenylbenzoyl)amino]-5-oxopentanoic acid
CID 87701833
(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67332375
(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67333902
5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991512
2-[(R)-(3-thiophen-2-ylphenyl)methylsulfinyl]acetamide
CID 129411314
4-thiophen-2-ylbenzamide;hydrochloride
CID 175969827

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid (CID 69016770) is (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid is NC(=O)[C@H](CCC(=O)O)N(Cc1cccc(-c2cccs2)c1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid?
The InChIKey is KZKVAHYXQRUESQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N2O4S/c30-28(34)25(15-16-27(32)33)31(19-20-6-4-9-24(18-20)26-10-5-17-36-26)29(35)23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-14,17-18,25H,15-16,19H2,(H2,30,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid has a molecular weight of 498.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid is sourced from PubChem (CID 69016770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).