(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C24H29N3O7S — CID 71108952

IUPAC(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(N)=O)cc2)s1
InChIInChI=1S/C24H29N3O7S/c1-14-2-10-19(35-14)16-6-3-15(4-7-16)5-11-20(28)26-18(9-13-22(31)32)24(34)27-17(23(25)33)8-12-21(29)30/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H2,25,33)(H,26,28)(H,27,34)(H,29,30)(H,31,32)/t17-,18+/m1/s1
InChIKeyKEHDBOGRIVHUBV-MSOLQXFVSA-N
MW503.58 g/mol
LogP1.84
Rot. Bonds14

About (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 71108952) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID71108952
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(N)=O)cc2)s1
InChIInChI=1S/C24H29N3O7S/c1-14-2-10-19(35-14)16-6-3-15(4-7-16)5-11-20(28)26-18(9-13-22(31)32)24(34)27-17(23(25)33)8-12-21(29)30/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H2,25,33)(H,26,28)(H,27,34)(H,29,30)(H,31,32)/t17-,18+/m1/s1
InChIKeyKEHDBOGRIVHUBV-MSOLQXFVSA-N
XLogP1.84
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-amino-4-[[(2S)-2-[3-[4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 71075888
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
(4S)-4-[[(2S)-2-[3-[4-[5-(3a,7a-dihydro-1,3-benzothiazol-2-yl)thiophen-2-yl]phenyl]propanoylamino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 50991885
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(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
5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215503
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 71108952) is (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(N)=O)cc2)s1.
What is the InChIKey of (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KEHDBOGRIVHUBV-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-14-2-10-19(35-14)16-6-3-15(4-7-16)5-11-20(28)26-18(9-13-22(31)32)24(34)27-17(23(25)33)8-12-21(29)30/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H2,25,33)(H,26,28)(H,27,34)(H,29,30)(H,31,32)/t17-,18+/m1/s1.
What are the key properties of (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 503.58 g/mol, XLogP of 1.84, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).