N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

C33H34BrClN10O6 — CID 45264955

About N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45264955) has the molecular formula C33H34BrClN10O6 and a molecular weight of 782.06 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 45264955
• Molecular Formula: C33H34BrClN10O6
• Molecular Weight: 782.06 g/mol
• Exact Mass: 780.15
• IUPAC Name: N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)C(=C)Br)ccc5o4)cn3C)cn2C)cn1C
• InChI: InChI=1S/C33H33BrN10O6.ClH/c1-17(34)29(45)38-19-5-6-26-18(9-19)10-27(50-26)33(49)41-22-13-25(44(4)16-22)32(48)40-21-12-24(43(3)15-21)31(47)39-20-11-23(42(2)14-20)30(46)37-8-7-28(35)36;/h5-6,9-16H,1,7-8H2,2-4H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,47)(H,40,48)(H,41,49);1H
• InChIKey: CAGKBSTZCSZYNJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 223.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.06
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45264955) is N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)C(=C)Br)ccc5o4)cn3C)cn2C)cn1C.

What is the InChIKey of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is CAGKBSTZCSZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN10O6.ClH/c1-17(34)29(45)38-19-5-6-26-18(9-19)10-27(50-26)33(49)41-22-13-25(44(4)16-22)32(48)40-21-12-24(43(3)15-21)31(47)39-20-11-23(42(2)14-20)30(46)37-8-7-28(35)36;/h5-6,9-16H,1,7-8H2,2-4H3,(H3,35,36)(H,37,46)(H,38,45)(H,39,47)(H,40,48)(H,41,49);1H.

What are the key properties of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 782.06 g/mol, XLogP of 4.53, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[5-(2-bromoprop-2-enoylamino)-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45264955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).