5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

C56H68ClN9O5S2 — CID 130438821

About 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (PubChem CID 130438821) has the molecular formula C56H68ClN9O5S2 and a molecular weight of 1046.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• PubChem CID: 130438821
• Molecular Formula: C56H68ClN9O5S2
• Molecular Weight: 1046.80 g/mol
• Exact Mass: 1045.45
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCC(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C56H68ClN9O5S2/c1-40-53(56(67)58-28-10-29-64-35-33-62(4)34-36-64)54(55(63(40)5)43-15-19-45(57)20-16-43)44-11-9-12-48(37-44)65-31-25-42(26-32-65)41-17-21-46(22-18-41)60-73(70,71)50-23-24-51(52(38-50)66(68)69)59-47(27-30-61(2)3)39-72-49-13-7-6-8-14-49/h6-9,11-24,37-38,42,47,59-60H,10,25-36,39H2,1-5H3,(H,58,67)/t47-/m1/s1
• InChIKey: IWAGWKKTZCKJCJ-QZNUWAOFSA-N
• XLogP: 10.31
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.80
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (CID 130438821) is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCC(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The InChIKey is IWAGWKKTZCKJCJ-QZNUWAOFSA-N. The full InChI is InChI=1S/C56H68ClN9O5S2/c1-40-53(56(67)58-28-10-29-64-35-33-62(4)34-36-64)54(55(63(40)5)43-15-19-45(57)20-16-43)44-11-9-12-48(37-44)65-31-25-42(26-32-65)41-17-21-46(22-18-41)60-73(70,71)50-23-24-51(52(38-50)66(68)69)59-47(27-30-61(2)3)39-72-49-13-7-6-8-14-49/h6-9,11-24,37-38,42,47,59-60H,10,25-36,39H2,1-5H3,(H,58,67)/t47-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide has a molecular weight of 1046.80 g/mol, XLogP of 10.31, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperidin-1-yl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 130438821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).