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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride

C32H36BrClN12O5 — CID 45261039

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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
InChIInChI=1S/C32H35BrN12O5.ClH/c1-18(33)27(46)38-19-11-24(43(3)14-19)29(48)40-21-13-26(45(5)16-21)31(50)41-22-12-25(44(4)17-22)30(49)39-20-10-23(42(2)15-20)28(47)34-6-7-35-32-36-8-9-37-32;/h8-17H,1,6-7H2,2-5H3,(H,34,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)(H2,35,36,37);1H
InChIKeyGSZRIOWFFHRQQW-UHFFFAOYSA-N
MW784.08 g/mol
LogP3.63
Rot. Bonds13

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-ylamino)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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45261039) has the molecular formula C32H36BrClN12O5 and a molecular weight of 784.08 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-ylamino)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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID45261039
Molecular FormulaC32H36BrClN12O5
Molecular Weight784.08 g/mol
Exact Mass782.18
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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNc5ncc[nH]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1.Cl
InChIInChI=1S/C32H35BrN12O5.ClH/c1-18(33)27(46)38-19-11-24(43(3)14-19)29(48)40-21-13-26(45(5)16-21)31(50)41-22-12-25(44(4)17-22)30(49)39-20-10-23(42(2)15-20)28(47)34-6-7-35-32-36-8-9-37-32;/h8-17H,1,6-7H2,2-5H3,(H,34,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)(H2,35,36,37);1H
InChIKeyGSZRIOWFFHRQQW-UHFFFAOYSA-N
XLogP3.63
TPSA205.93 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.08
LogP ≤ 53.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-ylamino)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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45261039) 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-ylamino)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-ylamino)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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNc5ncc[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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is GSZRIOWFFHRQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN12O5.ClH/c1-18(33)27(46)38-19-11-24(43(3)14-19)29(48)40-21-13-26(45(5)16-21)31(50)41-22-12-25(44(4)17-22)30(49)39-20-10-23(42(2)15-20)28(47)34-6-7-35-32-36-8-9-37-32;/h8-17H,1,6-7H2,2-5H3,(H,34,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)(H2,35,36,37);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-ylamino)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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 784.08 g/mol, XLogP of 3.63, 13 rotatable bonds, 7 hydrogen bond donors, and 11 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-ylamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).