(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid

C31H32N4O5S — CID 153273103

IUPAC(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C31H32N4O5S/c32-31(40)23(11-13-30(38)39)14-27(36)26(16-25-17-33-19-34-25)35-29(37)12-8-20-6-9-22(10-7-20)28-15-24(18-41-28)21-4-2-1-3-5-21/h1-7,9-10,15,17-19,23,26H,8,11-14,16H2,(H2,32,40)(H,33,34)(H,35,37)(H,38,39)/t23-,26+/m1/s1
InChIKeyWXNDGPJHSNGEAD-BVAGGSTKSA-N
MW572.69 g/mol
LogP4.39
Rot. Bonds15

About (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid

(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid (PubChem CID 153273103) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid.

Molecular Properties

Compound Name(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
PubChem CID153273103
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C31H32N4O5S/c32-31(40)23(11-13-30(38)39)14-27(36)26(16-25-17-33-19-34-25)35-29(37)12-8-20-6-9-22(10-7-20)28-15-24(18-41-28)21-4-2-1-3-5-21/h1-7,9-10,15,17-19,23,26H,8,11-14,16H2,(H2,32,40)(H,33,34)(H,35,37)(H,38,39)/t23-,26+/m1/s1
InChIKeyWXNDGPJHSNGEAD-BVAGGSTKSA-N
XLogP4.39
TPSA155.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
CID 157228668
(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-5,8-dioxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]octanoic acid
CID 157118782
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
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-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
4-amino-5-[[5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 71075652
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid?
The IUPAC name of (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid (CID 153273103) is (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid.
What is the SMILES notation for (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid?
The canonical SMILES for (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid is NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1.
What is the InChIKey of (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid?
The InChIKey is WXNDGPJHSNGEAD-BVAGGSTKSA-N. The full InChI is InChI=1S/C31H32N4O5S/c32-31(40)23(11-13-30(38)39)14-27(36)26(16-25-17-33-19-34-25)35-29(37)12-8-20-6-9-22(10-7-20)28-15-24(18-41-28)21-4-2-1-3-5-21/h1-7,9-10,15,17-19,23,26H,8,11-14,16H2,(H2,32,40)(H,33,34)(H,35,37)(H,38,39)/t23-,26+/m1/s1.
What are the key properties of (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid?
(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid has a molecular weight of 572.69 g/mol, XLogP of 4.39, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid is sourced from PubChem (CID 153273103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).