(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid

C28H33NO8 — CID 159460749

IUPAC(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C28H33NO8/c1-18(31)22(10-13-27(34)35)16-25(32)24(11-14-28(36)37)29-26(33)12-7-19-5-8-21(9-6-19)23-4-2-3-20(15-23)17-30/h2-6,8-9,15,22,24,30H,7,10-14,16-17H2,1H3,(H,29,33)(H,34,35)(H,36,37)/t22?,24-/m0/s1
InChIKeyQKDQJBKFXAINOV-GITCGBDTSA-N
MW511.57 g/mol
LogP3.16
Rot. Bonds16

About (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid

(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid (PubChem CID 159460749) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid.

Molecular Properties

Compound Name(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
PubChem CID159460749
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C28H33NO8/c1-18(31)22(10-13-27(34)35)16-25(32)24(11-14-28(36)37)29-26(33)12-7-19-5-8-21(9-6-19)23-4-2-3-20(15-23)17-30/h2-6,8-9,15,22,24,30H,7,10-14,16-17H2,1H3,(H,29,33)(H,34,35)(H,36,37)/t22?,24-/m0/s1
InChIKeyQKDQJBKFXAINOV-GITCGBDTSA-N
XLogP3.16
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid
CID 161010113
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
CID 152872714
(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
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid
CID 161010114
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid?
The IUPAC name of (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid (CID 159460749) is (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid.
What is the SMILES notation for (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid?
The canonical SMILES for (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid is CC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1.
What is the InChIKey of (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid?
The InChIKey is QKDQJBKFXAINOV-GITCGBDTSA-N. The full InChI is InChI=1S/C28H33NO8/c1-18(31)22(10-13-27(34)35)16-25(32)24(11-14-28(36)37)29-26(33)12-7-19-5-8-21(9-6-19)23-4-2-3-20(15-23)17-30/h2-6,8-9,15,22,24,30H,7,10-14,16-17H2,1H3,(H,29,33)(H,34,35)(H,36,37)/t22?,24-/m0/s1.
What are the key properties of (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid?
(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid has a molecular weight of 511.57 g/mol, XLogP of 3.16, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid is sourced from PubChem (CID 159460749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).