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

C28H39Cl2N7O4 — CID 68686806

IUPAC2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CN1CCN(C(=O)c2cc(C(C)(C)C)[nH]c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C28H39Cl2N7O4/c1-27(2,3)20-15-17(23(33-20)34-26(41)32-19-10-8-9-18(29)22(19)30)24(39)37-14-13-36(25(40)28(37,4)5)16-21(38)31-11-12-35(6)7/h8-10,15,33H,11-14,16H2,1-7H3,(H,31,38)(H2,32,34,41)
InChIKeyRSSPVXZNNMGVLX-UHFFFAOYSA-N
MW608.57 g/mol
LogP4.00
Rot. Bonds8

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

2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 68686806) has the molecular formula C28H39Cl2N7O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID68686806
Molecular FormulaC28H39Cl2N7O4
Molecular Weight608.57 g/mol
Exact Mass607.24
IUPAC Name2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CN1CCN(C(=O)c2cc(C(C)(C)C)[nH]c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O
InChIInChI=1S/C28H39Cl2N7O4/c1-27(2,3)20-15-17(23(33-20)34-26(41)32-19-10-8-9-18(29)22(19)30)24(39)37-14-13-36(25(40)28(37,4)5)16-21(38)31-11-12-35(6)7/h8-10,15,33H,11-14,16H2,1-7H3,(H,31,38)(H2,32,34,41)
InChIKeyRSSPVXZNNMGVLX-UHFFFAOYSA-N
XLogP4.00
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 68686806) is 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)CN1CCN(C(=O)c2cc(C(C)(C)C)[nH]c2NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C1=O.
What is the InChIKey of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is RSSPVXZNNMGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N7O4/c1-27(2,3)20-15-17(23(33-20)34-26(41)32-19-10-8-9-18(29)22(19)30)24(39)37-14-13-36(25(40)28(37,4)5)16-21(38)31-11-12-35(6)7/h8-10,15,33H,11-14,16H2,1-7H3,(H,31,38)(H2,32,34,41).
What are the key properties of 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 608.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 68686806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).