(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

C30H30N4O7S2 — CID 71075888

IUPAC(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
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C30H30N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,20-21H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t20-,21-/m0/s1
InChIKeyZWXRGJMHGHMUMB-SFTDATJTSA-N
MW622.73 g/mol
LogP3.81
Rot. Bonds15

About (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

(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 (PubChem CID 71075888) has the molecular formula C30H30N4O7S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71075888
Molecular FormulaC30H30N4O7S2
Molecular Weight622.73 g/mol
Exact Mass622.16
IUPAC Name(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
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C30H30N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,20-21H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t20-,21-/m0/s1
InChIKeyZWXRGJMHGHMUMB-SFTDATJTSA-N
XLogP3.81
TPSA188.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 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

(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
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-[(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)-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
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991967

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3nc4ccccc4s3)s2)cc1.
What is the InChIKey of (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?
The InChIKey is ZWXRGJMHGHMUMB-SFTDATJTSA-N. The full InChI is InChI=1S/C30H30N4O7S2/c31-28(40)20(10-15-26(36)37)33-29(41)21(11-16-27(38)39)32-25(35)14-7-17-5-8-18(9-6-17)22-12-13-24(42-22)30-34-19-3-1-2-4-23(19)43-30/h1-6,8-9,12-13,20-21H,7,10-11,14-16H2,(H2,31,40)(H,32,35)(H,33,41)(H,36,37)(H,38,39)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.73 g/mol, XLogP of 3.81, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71075888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).