(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid

C32H34N2O7 — CID 147394254

IUPAC(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
SMILESNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H34N2O7/c33-32(41)26(15-18-30(37)38)20-28(35)27(16-19-31(39)40)34-29(36)17-8-21-6-9-23(10-7-21)25-13-11-24(12-14-25)22-4-2-1-3-5-22/h1-7,9-14,26-27H,8,15-20H2,(H2,33,41)(H,34,36)(H,37,38)(H,39,40)/t26-,27+/m1/s1
InChIKeyDNMFWKKPWCHKEM-SXOMAYOGSA-N
MW558.63 g/mol
LogP4.23
Rot. Bonds16

About (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid

(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid (PubChem CID 147394254) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid.

Molecular Properties

Compound Name(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
PubChem CID147394254
Molecular FormulaC32H34N2O7
Molecular Weight558.63 g/mol
Exact Mass558.24
IUPAC Name(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
SMILESNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H34N2O7/c33-32(41)26(15-18-30(37)38)20-28(35)27(16-19-31(39)40)34-29(36)17-8-21-6-9-23(10-7-21)25-13-11-24(12-14-25)22-4-2-1-3-5-22/h1-7,9-14,26-27H,8,15-20H2,(H2,33,41)(H,34,36)(H,37,38)(H,39,40)/t26-,27+/m1/s1
InChIKeyDNMFWKKPWCHKEM-SXOMAYOGSA-N
XLogP4.23
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
(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-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(5-phenylfuran-3-yl)propanoylamino]decanedioic acid
CID 153186606
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
CID 159460749
(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
CID 153273103
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(1-phenyltriazol-4-yl)propanoylamino]decanedioic acid
CID 159563641

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid?
The IUPAC name of (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid (CID 147394254) is (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid.
What is the SMILES notation for (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid?
The canonical SMILES for (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid is NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid?
The InChIKey is DNMFWKKPWCHKEM-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H34N2O7/c33-32(41)26(15-18-30(37)38)20-28(35)27(16-19-31(39)40)34-29(36)17-8-21-6-9-23(10-7-21)25-13-11-24(12-14-25)22-4-2-1-3-5-22/h1-7,9-14,26-27H,8,15-20H2,(H2,33,41)(H,34,36)(H,37,38)(H,39,40)/t26-,27+/m1/s1.
What are the key properties of (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid?
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid has a molecular weight of 558.63 g/mol, XLogP of 4.23, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid is sourced from PubChem (CID 147394254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).