(4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid

C24H24N2O4S — CID 70701993

IUPAC(4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C24H24N2O4S/c25-24(30)19(11-15-23(28)29)26-22(27)14-8-16-6-9-18(10-7-16)21-13-12-20(31-21)17-4-2-1-3-5-17/h1-7,9-10,12-13,19H,8,11,14-15H2,(H2,25,30)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyCQARAIRTGMAYMZ-IBGZPJMESA-N
MW436.53 g/mol
LogP3.85
Rot. Bonds10

About (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid

(4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid (PubChem CID 70701993) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
PubChem CID70701993
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C24H24N2O4S/c25-24(30)19(11-15-23(28)29)26-22(27)14-8-16-6-9-18(10-7-16)21-13-12-20(31-21)17-4-2-1-3-5-17/h1-7,9-10,12-13,19H,8,11,14-15H2,(H2,25,30)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyCQARAIRTGMAYMZ-IBGZPJMESA-N
XLogP3.85
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-3-(4-thiophen-2-yl-phenyl)-propionic acid
CID 11487116
(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
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(4-thiophen-2-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991424
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991425

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The IUPAC name of (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid (CID 70701993) is (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1.
What is the InChIKey of (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
The InChIKey is CQARAIRTGMAYMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N2O4S/c25-24(30)19(11-15-23(28)29)26-22(27)14-8-16-6-9-18(10-7-16)21-13-12-20(31-21)17-4-2-1-3-5-17/h1-7,9-10,12-13,19H,8,11,14-15H2,(H2,25,30)(H,26,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid?
(4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid has a molecular weight of 436.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-5-oxo-4-[3-[4-(5-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid is sourced from PubChem (CID 70701993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).