(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid

C30H32N2O5 — CID 160753422

IUPAC(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
SMILESC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIInChI=1S/C30H32N2O5/c1-20(30(31)37)19-27(33)26(16-18-29(35)36)32-28(34)17-9-21-7-10-23(11-8-21)25-14-12-24(13-15-25)22-5-3-2-4-6-22/h2-8,10-15,20,26H,9,16-19H2,1H3,(H2,31,37)(H,32,34)(H,35,36)/t20-,26+/m1/s1
InChIKeyRXCSLCWGMJKAKD-IBVKSMDESA-N
MW500.60 g/mol
LogP4.38
Rot. Bonds13

About (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid

(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid (PubChem CID 160753422) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid.

Molecular Properties

Compound Name(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
PubChem CID160753422
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
SMILESC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIInChI=1S/C30H32N2O5/c1-20(30(31)37)19-27(33)26(16-18-29(35)36)32-28(34)17-9-21-7-10-23(11-8-21)25-14-12-24(13-15-25)22-5-3-2-4-6-22/h2-8,10-15,20,26H,9,16-19H2,1H3,(H2,31,37)(H,32,34)(H,35,36)/t20-,26+/m1/s1
InChIKeyRXCSLCWGMJKAKD-IBVKSMDESA-N
XLogP4.38
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(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)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
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
(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
CID 159460749

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid?
The IUPAC name of (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid (CID 160753422) is (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid.
What is the SMILES notation for (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid?
The canonical SMILES for (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid is C[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O.
What is the InChIKey of (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid?
The InChIKey is RXCSLCWGMJKAKD-IBVKSMDESA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20(30(31)37)19-27(33)26(16-18-29(35)36)32-28(34)17-9-21-7-10-23(11-8-21)25-14-12-24(13-15-25)22-5-3-2-4-6-22/h2-8,10-15,20,26H,9,16-19H2,1H3,(H2,31,37)(H,32,34)(H,35,36)/t20-,26+/m1/s1.
What are the key properties of (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid?
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid has a molecular weight of 500.60 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid is sourced from PubChem (CID 160753422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).