(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide

C27H31N5O2 — CID 11510856

IUPAC(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide
SMILESCc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N5O2/c1-19-22(31-18-30-19)14-8-16-29-26(33)23-15-9-17-32(23)27(34)25(28)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,18,23-25H,9,15-17,28H2,1H3,(H,29,33)(H,30,31)/b14-8+/t23-,25+/m0/s1
InChIKeyMBNKUMIZUGCXRO-RJZIKQFVSA-N
MW457.58 g/mol
LogP3.00
Rot. Bonds8

About (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide (PubChem CID 11510856) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide
PubChem CID11510856
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide
SMILESCc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N5O2/c1-19-22(31-18-30-19)14-8-16-29-26(33)23-15-9-17-32(23)27(34)25(28)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,18,23-25H,9,15-17,28H2,1H3,(H,29,33)(H,30,31)/b14-8+/t23-,25+/m0/s1
InChIKeyMBNKUMIZUGCXRO-RJZIKQFVSA-N
XLogP3.00
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide (CID 11510856) is (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide is Cc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide?
The InChIKey is MBNKUMIZUGCXRO-RJZIKQFVSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-22(31-18-30-19)14-8-16-29-26(33)23-15-9-17-32(23)27(34)25(28)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,18,23-25H,9,15-17,28H2,1H3,(H,29,33)(H,30,31)/b14-8+/t23-,25+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11510856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).