(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

C27H25ClN2O3 — CID 152761678

IUPAC(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NC[C@@H](O)c1ccccc1)[C@@H]1CC(=CCl)CN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25ClN2O3/c28-16-19-15-24(26(32)29-17-25(31)22-9-5-2-6-10-22)30(18-19)27(33)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,16,24-25,31H,15,17-18H2,(H,29,32)/t24-,25+/m0/s1
InChIKeyDLSSSJJOCVWFHE-LOSJGSFVSA-N
MW460.96 g/mol
LogP4.54
Rot. Bonds6

About (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide

(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 152761678) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID152761678
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NC[C@@H](O)c1ccccc1)[C@@H]1CC(=CCl)CN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25ClN2O3/c28-16-19-15-24(26(32)29-17-25(31)22-9-5-2-6-10-22)30(18-19)27(33)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,16,24-25,31H,15,17-18H2,(H,29,32)/t24-,25+/m0/s1
InChIKeyDLSSSJJOCVWFHE-LOSJGSFVSA-N
XLogP4.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 152761678) is (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is O=C(NC[C@@H](O)c1ccccc1)[C@@H]1CC(=CCl)CN1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is DLSSSJJOCVWFHE-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c28-16-19-15-24(26(32)29-17-25(31)22-9-5-2-6-10-22)30(18-19)27(33)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1-14,16,24-25,31H,15,17-18H2,(H,29,32)/t24-,25+/m0/s1.
What are the key properties of (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 460.96 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 152761678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).