(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid

C28H30N2O5 — CID 142822556

IUPAC(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)c2cccn2C/C=C/c2cccc(C(=O)N[C@H](C(=O)O)C(C)C)c2)cc1C
InChIInChI=1S/C28H30N2O5/c1-18(2)25(28(33)34)29-27(32)22-10-5-8-20(17-22)9-6-14-30-15-7-11-23(30)26(31)21-12-13-24(35-4)19(3)16-21/h5-13,15-18,25H,14H2,1-4H3,(H,29,32)(H,33,34)/b9-6+/t25-/m0/s1
InChIKeyDLXNJSWHZVDTJB-QLUGYHCRSA-N
MW474.56 g/mol
LogP4.59
Rot. Bonds10

About (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 142822556) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID142822556
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)c2cccn2C/C=C/c2cccc(C(=O)N[C@H](C(=O)O)C(C)C)c2)cc1C
InChIInChI=1S/C28H30N2O5/c1-18(2)25(28(33)34)29-27(32)22-10-5-8-20(17-22)9-6-14-30-15-7-11-23(30)26(31)21-12-13-24(35-4)19(3)16-21/h5-13,15-18,25H,14H2,1-4H3,(H,29,32)(H,33,34)/b9-6+/t25-/m0/s1
InChIKeyDLXNJSWHZVDTJB-QLUGYHCRSA-N
XLogP4.59
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
CID 142822630
(2S)-3-methyl-2-[[3-[(E)-3-[3-(4-methylbenzoyl)-1,2,4-triazol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
CID 142822618
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
2-[1-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]ethenylamino]acetaldehyde
CID 142822489
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 67511852
2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 21101220
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
4-methoxy-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 40950006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid (CID 142822556) is (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid is COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(C(=O)N[C@H](C(=O)O)C(C)C)c2)cc1C.
What is the InChIKey of (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is DLXNJSWHZVDTJB-QLUGYHCRSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-18(2)25(28(33)34)29-27(32)22-10-5-8-20(17-22)9-6-14-30-15-7-11-23(30)26(31)21-12-13-24(35-4)19(3)16-21/h5-13,15-18,25H,14H2,1-4H3,(H,29,32)(H,33,34)/b9-6+/t25-/m0/s1.
What are the key properties of (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 142822556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).