(2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide

C29H25N5O3 — CID 69250222

IUPAC(2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H]3CC(=CC#N)CN3C(=O)NC(=O)c3ccccc3)ccc21
InChIInChI=1S/C29H25N5O3/c1-2-33-24-11-7-6-10-22(24)23-17-21(12-13-25(23)33)31-28(36)26-16-19(14-15-30)18-34(26)29(37)32-27(35)20-8-4-3-5-9-20/h3-14,17,26H,2,16,18H2,1H3,(H,31,36)(H,32,35,37)/t26-/m0/s1
InChIKeyRADAHCNSLKRPAY-SANMLTNESA-N
MW491.55 g/mol
LogP4.83
Rot. Bonds4

About (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 69250222) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID69250222
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name(2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H]3CC(=CC#N)CN3C(=O)NC(=O)c3ccccc3)ccc21
InChIInChI=1S/C29H25N5O3/c1-2-33-24-11-7-6-10-22(24)23-17-21(12-13-25(23)33)31-28(36)26-16-19(14-15-30)18-34(26)29(37)32-27(35)20-8-4-3-5-9-20/h3-14,17,26H,2,16,18H2,1H3,(H,31,36)(H,32,35,37)/t26-/m0/s1
InChIKeyRADAHCNSLKRPAY-SANMLTNESA-N
XLogP4.83
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide (CID 69250222) is (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide is CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CC(=CC#N)CN3C(=O)NC(=O)c3ccccc3)ccc21.
What is the InChIKey of (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is RADAHCNSLKRPAY-SANMLTNESA-N. The full InChI is InChI=1S/C29H25N5O3/c1-2-33-24-11-7-6-10-22(24)23-17-21(12-13-25(23)33)31-28(36)26-16-19(14-15-30)18-34(26)29(37)32-27(35)20-8-4-3-5-9-20/h3-14,17,26H,2,16,18H2,1H3,(H,31,36)(H,32,35,37)/t26-/m0/s1.
What are the key properties of (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 491.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-benzoyl-4-(cyanomethylidene)-2-N-(9-ethylcarbazol-3-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 69250222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).