methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate

C24H29Cl2N5O5 — CID 58679158

About methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate (PubChem CID 58679158) has the molecular formula C24H29Cl2N5O5 and a molecular weight of 538.43 g/mol. Its IUPAC name is methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate
• PubChem CID: 58679158
• Molecular Formula: C24H29Cl2N5O5
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.15
• IUPAC Name: methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate
• SMILES: COC(=O)CC1(C)C(=O)NCCN1C(=O)c1cc(C(C)(C)C)[nH]c1NC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H29Cl2N5O5/c1-23(2,3)16-11-13(19(29-16)30-22(35)28-15-8-6-7-14(25)18(15)26)20(33)31-10-9-27-21(34)24(31,4)12-17(32)36-5/h6-8,11,29H,9-10,12H2,1-5H3,(H,27,34)(H2,28,30,35)
• InChIKey: CMDQARDUHUSBFH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

The IUPAC name of methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate (CID 58679158) is methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate is COC(=O)CC1(C)C(=O)NCCN1C(=O)c1cc(C(C)(C)C)[nH]c1NC(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

The InChIKey is CMDQARDUHUSBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O5/c1-23(2,3)16-11-13(19(29-16)30-22(35)28-15-8-6-7-14(25)18(15)26)20(33)31-10-9-27-21(34)24(31,4)12-17(32)36-5/h6-8,11,29H,9-10,12H2,1-5H3,(H,27,34)(H2,28,30,35).

What are the key properties of methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 538.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]-1H-pyrrole-3-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 58679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).