(4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

C23H28N4O6S — CID 50991423

IUPAC(4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C23H28N4O6S/c24-19(28)10-8-16(22(25)32)27-23(33)17(9-12-21(30)31)26-20(29)11-5-14-3-6-15(7-4-14)18-2-1-13-34-18/h1-4,6-7,13,16-17H,5,8-12H2,(H2,24,28)(H2,25,32)(H,26,29)(H,27,33)(H,30,31)/t16-,17-/m0/s1
InChIKeyGIEQMQWMJSYCKB-IRXDYDNUSA-N
MW488.57 g/mol
LogP0.93
Rot. Bonds14

About (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

(4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (PubChem CID 50991423) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
PubChem CID50991423
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name(4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C23H28N4O6S/c24-19(28)10-8-16(22(25)32)27-23(33)17(9-12-21(30)31)26-20(29)11-5-14-3-6-15(7-4-14)18-2-1-13-34-18/h1-4,6-7,13,16-17H,5,8-12H2,(H2,24,28)(H2,25,32)(H,26,29)(H,27,33)(H,30,31)/t16-,17-/m0/s1
InChIKeyGIEQMQWMJSYCKB-IRXDYDNUSA-N
XLogP0.93
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic 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

N-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861563
N~2~-{3-[4-(4-Phenylthiophen-2-Yl)phenyl]propanoyl}-L-Glutaminyl-L-Alpha-Glutamine
CID 50991592
MMP Inhibitor, 3
CID 50991679
Inhibitor, 10
CID 50991770
N~2~-[4-(4-Phenylthiophen-2-Yl)benzoyl]-L-Alpha-Glutamine
CID 57336496
N~2~-{3-[4-(5-Methylthiophen-2-Yl)phenyl]propanoyl}-L-Alpha-Glutamine
CID 57336492
Inhibitor, 19
CID 70701993
(S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-cyclopentanecarbonyl]-amino}-3-(4-thiophen-3-yl-phenyl)-propionic acid
CID 44348890
Suc-Asp-Glu-Phe(2-Me)-Gly(tBu)-3Thi-Nle-CONH2
CID 44372710
US8691753, 95 bis
CID 69921899
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(3-thiophen-3-yl-phenyl)-hexanoic acid
CID 44265493
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118753105

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (CID 50991423) is (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The InChIKey is GIEQMQWMJSYCKB-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N4O6S/c24-19(28)10-8-16(22(25)32)27-23(33)17(9-12-21(30)31)26-20(29)11-5-14-3-6-15(7-4-14)18-2-1-13-34-18/h1-4,6-7,13,16-17H,5,8-12H2,(H2,24,28)(H2,25,32)(H,26,29)(H,27,33)(H,30,31)/t16-,17-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
(4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid has a molecular weight of 488.57 g/mol, XLogP of 0.93, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 50991423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).