(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid

C28H30N2O4 — CID 142822630

IUPAC(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)Cc2cccn2C/C=C/c2cccc(C(=O)N[C@H](C(=O)O)C(C)C)c2)cc1
InChIInChI=1S/C28H30N2O4/c1-19(2)26(28(33)34)29-27(32)23-9-4-7-21(17-23)8-5-15-30-16-6-10-24(30)18-25(31)22-13-11-20(3)12-14-22/h4-14,16-17,19,26H,15,18H2,1-3H3,(H,29,32)(H,33,34)/b8-5+/t26-/m0/s1
InChIKeyGWHLEIREUWFQDV-ZWDKTXKMSA-N
MW458.56 g/mol
LogP4.77
Rot. Bonds10

About (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid (PubChem CID 142822630) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
PubChem CID142822630
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid
SMILESCc1ccc(C(=O)Cc2cccn2C/C=C/c2cccc(C(=O)N[C@H](C(=O)O)C(C)C)c2)cc1
InChIInChI=1S/C28H30N2O4/c1-19(2)26(28(33)34)29-27(32)23-9-4-7-21(17-23)8-5-15-30-16-6-10-24(30)18-25(31)22-13-11-20(3)12-14-22/h4-14,16-17,19,26H,15,18H2,1-3H3,(H,29,32)(H,33,34)/b8-5+/t26-/m0/s1
InChIKeyGWHLEIREUWFQDV-ZWDKTXKMSA-N
XLogP4.77
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-[(E)-3-[2-(4-methoxy-3-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]-3-methylbutanoic acid
CID 142822556
(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
3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]butanoic acid
CID 85065123
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
2-[[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoyl]amino]acetic acid
CID 142822461
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
2-[N-[[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methyl]anilino]acetic acid
CID 142822410
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
3-methyl-2-[[3-(propylcarbamoyl)benzoyl]amino]butanoic acid
CID 119169850
2-[1-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]ethenylamino]acetaldehyde
CID 142822489

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
The IUPAC name of (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) is (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid is Cc1ccc(C(=O)Cc2cccn2C/C=C/c2cccc(C(=O)N[C@H](C(=O)O)C(C)C)c2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
The InChIKey is GWHLEIREUWFQDV-ZWDKTXKMSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19(2)26(28(33)34)29-27(32)23-9-4-7-21(17-23)8-5-15-30-16-6-10-24(30)18-25(31)22-13-11-20(3)12-14-22/h4-14,16-17,19,26H,15,18H2,1-3H3,(H,29,32)(H,33,34)/b8-5+/t26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-[(E)-3-[2-[2-(4-methylphenyl)-2-oxoethyl]pyrrol-1-yl]prop-1-enyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 142822630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).