4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride

C32H35BrClN11O5 — CID 45264000

IUPAC4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
InChIInChI=1S/C32H34BrN11O5.ClH/c1-18(33)28(45)37-19-11-24(42(3)14-19)30(47)39-21-13-26(44(5)16-21)32(49)40-22-12-25(43(4)17-22)31(48)38-20-10-23(41(2)15-20)29(46)36-7-6-27-34-8-9-35-27;/h8-17H,1,6-7H2,2-5H3,(H,34,35)(H,36,46)(H,37,45)(H,38,48)(H,39,47)(H,40,49);1H
InChIKeyPXMLFSQJAUJBJZ-UHFFFAOYSA-N
MW769.06 g/mol
LogP3.76
Rot. Bonds12

About 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45264000) has the molecular formula C32H35BrClN11O5 and a molecular weight of 769.06 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID45264000
Molecular FormulaC32H35BrClN11O5
Molecular Weight769.06 g/mol
Exact Mass767.17
IUPAC Name4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
InChIInChI=1S/C32H34BrN11O5.ClH/c1-18(33)28(45)37-19-11-24(42(3)14-19)30(47)39-21-13-26(44(5)16-21)32(49)40-22-12-25(43(4)17-22)31(48)38-20-10-23(41(2)15-20)29(46)36-7-6-27-34-8-9-35-27;/h8-17H,1,6-7H2,2-5H3,(H,34,35)(H,36,46)(H,37,45)(H,38,48)(H,39,47)(H,40,49);1H
InChIKeyPXMLFSQJAUJBJZ-UHFFFAOYSA-N
XLogP3.76
TPSA193.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.06
LogP ≤ 53.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45264000) is 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl.
What is the InChIKey of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is PXMLFSQJAUJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN11O5.ClH/c1-18(33)28(45)37-19-11-24(42(3)14-19)30(47)39-21-13-26(44(5)16-21)32(49)40-22-12-25(43(4)17-22)31(48)38-20-10-23(41(2)15-20)29(46)36-7-6-27-34-8-9-35-27;/h8-17H,1,6-7H2,2-5H3,(H,34,35)(H,36,46)(H,37,45)(H,38,48)(H,39,47)(H,40,49);1H.
What are the key properties of 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 769.06 g/mol, XLogP of 3.76, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(1H-imidazol-2-yl)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45264000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).