N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C27H33Cl2N9O4 — CID 10232744

About N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 10232744) has the molecular formula C27H33Cl2N9O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• PubChem CID: 10232744
• Molecular Formula: C27H33Cl2N9O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.20
• IUPAC Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)C3Cc4cc(N(CCCl)CCCl)ccc4O3)cn2C)cn1C
• InChI: InChI=1S/C27H33Cl2N9O4/c1-36-14-17(13-19(36)25(39)32-8-5-22(30)31)33-27(41)24-34-23(15-37(24)2)35-26(40)21-12-16-11-18(3-4-20(16)42-21)38(9-6-28)10-7-29/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H3,30,31)(H,32,39)(H,33,41)(H,35,40)
• InChIKey: FCORHDTWAHOZIP-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 172.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 10232744) is N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2nc(NC(=O)C3Cc4cc(N(CCCl)CCCl)ccc4O3)cn2C)cn1C.

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

The InChIKey is FCORHDTWAHOZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N9O4/c1-36-14-17(13-19(36)25(39)32-8-5-22(30)31)33-27(41)24-34-23(15-37(24)2)35-26(40)21-12-16-11-18(3-4-20(16)42-21)38(9-6-28)10-7-29/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H3,30,31)(H,32,39)(H,33,41)(H,35,40).

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

N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 618.53 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[bis(2-chloroethyl)amino]-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 10232744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).