2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide

About 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide

2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide (PubChem CID 58679310) has the molecular formula C26H34Cl2N6O5 and a molecular weight of 581.50 g/mol. Its IUPAC name is 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name	2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide
PubChem CID	58679310
Molecular Formula	C26H34Cl2N6O5
Molecular Weight	581.50 g/mol
Exact Mass	580.20
IUPAC Name	2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide
SMILES	CON(C)C(=O)CN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChI	InChI=1S/C26H34Cl2N6O5/c1-25(2,3)18-13-17(30-24(38)29-16-10-8-9-15(27)20(16)28)21(31-18)22(36)34-12-11-33(23(37)26(34,4)5)14-19(35)32(6)39-7/h8-10,13,31H,11-12,14H2,1-7H3,(H2,29,30,38)
InChIKey	JJMWWESUSIMZKY-UHFFFAOYSA-N
XLogP	4.35
TPSA	127.08 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide?

The IUPAC name of 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide (CID 58679310) is 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide.

What is the SMILES notation for 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide?

The canonical SMILES for 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)CN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.

What is the InChIKey of 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide?

The InChIKey is JJMWWESUSIMZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N6O5/c1-25(2,3)18-13-17(30-24(38)29-16-10-8-9-15(27)20(16)28)21(31-18)22(36)34-12-11-33(23(37)26(34,4)5)14-19(35)32(6)39-7/h8-10,13,31H,11-12,14H2,1-7H3,(H2,29,30,38).

What are the key properties of 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide?

2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide has a molecular weight of 581.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-tert-butyl-3-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 58679310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).