4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C55H71Cl2N23O9 — CID 46886432

About 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 46886432) has the molecular formula C55H71Cl2N23O9 and a molecular weight of 1269.23 g/mol. Its IUPAC name is 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 46886432
• Molecular Formula: C55H71Cl2N23O9
• Molecular Weight: 1269.23 g/mol
• Exact Mass: 1267.52
• IUPAC Name: 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCNC(=O)CCNC(=O)c4nc(NC(=O)c5nc(NC(=O)c6nc(NC(=O)CCCc7ccc(N(CCCl)CCCl)cc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C55H71Cl2N23O9/c1-73(2)24-10-21-59-50(84)44-65-37(29-74(44)3)69-54(88)48-68-40(32-78(48)7)72-53(87)47-64-36(28-77(47)6)62-43(83)18-22-58-41(81)17-23-60-51(85)45-66-38(30-75(45)4)70-55(89)49-67-39(31-79(49)8)71-52(86)46-63-35(27-76(46)5)61-42(82)12-9-11-33-13-15-34(16-14-33)80(25-19-56)26-20-57/h13-16,27-32H,9-12,17-26H2,1-8H3,(H,58,81)(H,59,84)(H,60,85)(H,61,82)(H,62,83)(H,69,88)(H,70,89)(H,71,86)(H,72,87)
• InChIKey: AGUWLEXZFXPUJF-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 375.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.23
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 46886432) is 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CN(C)CCCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCNC(=O)CCNC(=O)c4nc(NC(=O)c5nc(NC(=O)c6nc(NC(=O)CCCc7ccc(N(CCCl)CCCl)cc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is AGUWLEXZFXPUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71Cl2N23O9/c1-73(2)24-10-21-59-50(84)44-65-37(29-74(44)3)69-54(88)48-68-40(32-78(48)7)72-53(87)47-64-36(28-77(47)6)62-43(83)18-22-58-41(81)17-23-60-51(85)45-66-38(30-75(45)4)70-55(89)49-67-39(31-79(49)8)71-52(86)46-63-35(27-76(46)5)61-42(82)12-9-11-33-13-15-34(16-14-33)80(25-19-56)26-20-57/h13-16,27-32H,9-12,17-26H2,1-8H3,(H,58,81)(H,59,84)(H,60,85)(H,61,82)(H,62,83)(H,69,88)(H,70,89)(H,71,86)(H,72,87).

What are the key properties of 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1269.23 g/mol, XLogP of 2.29, 31 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[2-[[2-[[3-[[3-[[2-[[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46886432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).