N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide

C32H36Cl2N10O4 — CID 139702620

About N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 139702620) has the molecular formula C32H36Cl2N10O4 and a molecular weight of 695.61 g/mol. Its IUPAC name is N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 139702620
• Molecular Formula: C32H36Cl2N10O4
• Molecular Weight: 695.61 g/mol
• Exact Mass: 694.23
• IUPAC Name: N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)CN=C(N)N)cc1C(=O)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)n(C)c2)c1
• InChI: InChI=1S/C32H36Cl2N10O4/c1-42-18-23(38-28(45)17-37-32(35)36)15-26(42)31(48)40-22-5-3-4-20(14-22)29(46)41-24-16-27(43(2)19-24)30(47)39-21-6-8-25(9-7-21)44(12-10-33)13-11-34/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H4,35,36,37)
• InChIKey: KTHJQXSDCRRILW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 193.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 139702620) is N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)CN=C(N)N)cc1C(=O)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)n(C)c2)c1.

What is the InChIKey of N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is KTHJQXSDCRRILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N10O4/c1-42-18-23(38-28(45)17-37-32(35)36)15-26(42)31(48)40-22-5-3-4-20(14-22)29(46)41-24-16-27(43(2)19-24)30(47)39-21-6-8-25(9-7-21)44(12-10-33)13-11-34/h3-9,14-16,18-19H,10-13,17H2,1-2H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H4,35,36,37).

What are the key properties of N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?

N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 695.61 g/mol, XLogP of 3.62, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139702620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).