(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid

C24H31N3O5S — CID 50991512

IUPAC(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C24H31N3O5S/c1-15(2)14-19(23(25)31)27-24(32)18(10-12-22(29)30)26-21(28)11-7-16-5-8-17(9-6-16)20-4-3-13-33-20/h3-6,8-9,13,15,18-19H,7,10-12,14H2,1-2H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t18-,19-/m0/s1
InChIKeyCTCTZAXBKWKMKL-OALUTQOASA-N
MW473.60 g/mol
LogP2.71
Rot. Bonds13

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

(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid (PubChem CID 50991512) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
PubChem CID50991512
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C24H31N3O5S/c1-15(2)14-19(23(25)31)27-24(32)18(10-12-22(29)30)26-21(28)11-7-16-5-8-17(9-6-16)20-4-3-13-33-20/h3-6,8-9,13,15,18-19H,7,10-12,14H2,1-2H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t18-,19-/m0/s1
InChIKeyCTCTZAXBKWKMKL-OALUTQOASA-N
XLogP2.71
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
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
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
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
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 123606799
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
CID 157118782
(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 (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The IUPAC name of (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) is (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is CC(C)C[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-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
The InChIKey is CTCTZAXBKWKMKL-OALUTQOASA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-15(2)14-19(23(25)31)27-24(32)18(10-12-22(29)30)26-21(28)11-7-16-5-8-17(9-6-16)20-4-3-13-33-20/h3-6,8-9,13,15,18-19H,7,10-12,14H2,1-2H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t18-,19-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid?
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid has a molecular weight of 473.60 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 50991512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).