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

C37H46Cl2N8O4 — CID 139702605

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

N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 139702605) has the molecular formula C37H46Cl2N8O4 and a molecular weight of 737.73 g/mol. Its IUPAC name is N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 139702605
• Molecular Formula: C37H46Cl2N8O4
• Molecular Weight: 737.73 g/mol
• Exact Mass: 736.30
• IUPAC Name: N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide
• SMILES: CCN(CC)CCCC(=O)Nc1cc(C(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4ccc(N(CCCl)CCCl)cc4)n(C)c3)cc2)n(C)c1
• InChI: InChI=1S/C37H46Cl2N8O4/c1-5-46(6-2)19-7-8-34(48)40-29-22-32(44(3)24-29)36(50)41-27-11-9-26(10-12-27)35(49)43-30-23-33(45(4)25-30)37(51)42-28-13-15-31(16-14-28)47(20-17-38)21-18-39/h9-16,22-25H,5-8,17-21H2,1-4H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)
• InChIKey: PYYBPAAUXALNFS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 132.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide (CID 139702605) is N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide is CCN(CC)CCCC(=O)Nc1cc(C(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4ccc(N(CCCl)CCCl)cc4)n(C)c3)cc2)n(C)c1.

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

The InChIKey is PYYBPAAUXALNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N8O4/c1-5-46(6-2)19-7-8-34(48)40-29-22-32(44(3)24-29)36(50)41-27-11-9-26(10-12-27)35(49)43-30-23-33(45(4)25-30)37(51)42-28-13-15-31(16-14-28)47(20-17-38)21-18-39/h9-16,22-25H,5-8,17-21H2,1-4H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49).

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

N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 737.73 g/mol, XLogP of 6.47, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]-4-[4-(diethylamino)butanoylamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139702605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).