(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

C54H63N12O6+ — CID 167601117

About (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide

(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 167601117) has the molecular formula C54H63N12O6+ and a molecular weight of 976.18 g/mol. Its IUPAC name is (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167601117
• Molecular Formula: C54H63N12O6+
• Molecular Weight: 976.18 g/mol
• Exact Mass: 975.50
• IUPAC Name: (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)[C@H]2CCC=[N+]2C#N)C(C(=O)N2CCNC(=O)C2)c2cccnc2)cc1.CC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)N2CCNC(=O)C2)c2cccnc2)cc1
• InChI: InChI=1S/C27H32N6O3.C27H30N6O3/c2*1-27(2,3)20-8-10-21(11-9-20)33(25(35)22-7-5-14-32(22)18-28)24(19-6-4-12-29-16-19)26(36)31-15-13-30-23(34)17-31/h4,6,8-12,16,22,24H,5,7,13-15,17H2,1-3H3,(H,30,34);4,6,8-12,14,16,22,24H,5,7,13,15,17H2,1-3H3/p+1/t2*22-,24?/m11/s1
• InChIKey: JTEFMSROSKMOHT-OUNYIGIOSA-O
• XLogP: 4.50
• TPSA: 219.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.18
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide (CID 167601117) is (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)[C@H]2CCC=[N+]2C#N)C(C(=O)N2CCNC(=O)C2)c2cccnc2)cc1.CC(C)(C)c1ccc(N(C(=O)[C@H]2CCCN2C#N)C(C(=O)N2CCNC(=O)C2)c2cccnc2)cc1.

What is the InChIKey of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

The InChIKey is JTEFMSROSKMOHT-OUNYIGIOSA-O. The full InChI is InChI=1S/C27H32N6O3.C27H30N6O3/c2*1-27(2,3)20-8-10-21(11-9-20)33(25(35)22-7-5-14-32(22)18-28)24(19-6-4-12-29-16-19)26(36)31-15-13-30-23(34)17-31/h4,6,8-12,16,22,24H,5,7,13-15,17H2,1-3H3,(H,30,34);4,6,8-12,14,16,22,24H,5,7,13,15,17H2,1-3H3/p+1/t2*22-,24?/m11/s1.

What are the key properties of (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide?

(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 976.18 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]-3,4-dihydro-2H-pyrrol-1-ium-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-2-(3-oxopiperazin-1-yl)-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167601117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).