(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid

C26H32N2O7 — CID 157378160

IUPAC(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
SMILESCC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)CC(CCC(=O)O)C(N)=O.O=CO
InChIInChI=1S/C25H30N2O5.CH2O2/c1-2-21(22(28)16-20(25(26)32)13-15-24(30)31)27-23(29)14-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18;2-1-3/h3-9,11-12,20-21H,2,10,13-16H2,1H3,(H2,26,32)(H,27,29)(H,30,31);1H,(H,2,3)/t20?,21-;/m0./s1
InChIKeyBKODSMZRHSVOAY-NPTNJNKCSA-N
MW484.55 g/mol
LogP2.81
Rot. Bonds13

About (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid

(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid (PubChem CID 157378160) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid.

Molecular Properties

Compound Name(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
PubChem CID157378160
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
SMILESCC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)CC(CCC(=O)O)C(N)=O.O=CO
InChIInChI=1S/C25H30N2O5.CH2O2/c1-2-21(22(28)16-20(25(26)32)13-15-24(30)31)27-23(29)14-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18;2-1-3/h3-9,11-12,20-21H,2,10,13-16H2,1H3,(H2,26,32)(H,27,29)(H,30,31);1H,(H,2,3)/t20?,21-;/m0./s1
InChIKeyBKODSMZRHSVOAY-NPTNJNKCSA-N
XLogP2.81
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(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
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(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)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(5-phenylfuran-3-yl)propanoylamino]decanedioic acid
CID 153186606
(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
CID 159158440
(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,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
CID 159460749
(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 (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid?
The IUPAC name of (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid (CID 157378160) is (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid.
What is the SMILES notation for (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid?
The canonical SMILES for (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid is CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)CC(CCC(=O)O)C(N)=O.O=CO.
What is the InChIKey of (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid?
The InChIKey is BKODSMZRHSVOAY-NPTNJNKCSA-N. The full InChI is InChI=1S/C25H30N2O5.CH2O2/c1-2-21(22(28)16-20(25(26)32)13-15-24(30)31)27-23(29)14-10-17-8-11-19(12-9-17)18-6-4-3-5-7-18;2-1-3/h3-9,11-12,20-21H,2,10,13-16H2,1H3,(H2,26,32)(H,27,29)(H,30,31);1H,(H,2,3)/t20?,21-;/m0./s1.
What are the key properties of (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid?
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid has a molecular weight of 484.55 g/mol, XLogP of 2.81, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid is sourced from PubChem (CID 157378160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).