N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C41H43Cl2N11O7 — CID 70013838

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 70013838) has the molecular formula C41H43Cl2N11O7 and a molecular weight of 872.77 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 70013838
• Molecular Formula: C41H43Cl2N11O7
• Molecular Weight: 872.77 g/mol
• Exact Mass: 871.27
• IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C4Oc5ccc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)cc5C4=O)cn3C)cn2C)cn1C
• InChI: InChI=1S/C41H43Cl2N11O7/c1-51-20-25(17-30(51)38(57)46-13-10-34(44)45)48-39(58)31-18-26(21-52(31)2)49-40(59)32-19-27(22-53(32)3)50-41(60)36-35(55)29-16-24(6-9-33(29)61-36)47-37(56)23-4-7-28(8-5-23)54(14-11-42)15-12-43/h4-9,16-22,36H,10-15H2,1-3H3,(H3,44,45)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,50,60)
• InChIKey: LGUIPZQNKWUEBI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 239.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.77
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 70013838) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)C4Oc5ccc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)cc5C4=O)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is LGUIPZQNKWUEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43Cl2N11O7/c1-51-20-25(17-30(51)38(57)46-13-10-34(44)45)48-39(58)31-18-26(21-52(31)2)49-40(59)32-19-27(22-53(32)3)50-41(60)36-35(55)29-16-24(6-9-33(29)61-36)47-37(56)23-4-7-28(8-5-23)54(14-11-42)15-12-43/h4-9,16-22,36H,10-15H2,1-3H3,(H3,44,45)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,50,60).

What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 872.77 g/mol, XLogP of 4.38, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 70013838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).