N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

C31H40Cl3N11O4 — CID 14526083

About N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 14526083) has the molecular formula C31H40Cl3N11O4 and a molecular weight of 737.09 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 14526083
• Molecular Formula: C31H40Cl3N11O4
• Molecular Weight: 737.09 g/mol
• Exact Mass: 735.23
• IUPAC Name: N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N(CCCl)CCCl)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C31H39Cl2N11O4.ClH/c1-40-15-19(11-23(40)28(45)36-8-5-27(34)35)37-29(46)24-12-20(16-41(24)2)38-30(47)25-13-21(17-42(25)3)39-31(48)26-14-22(18-43(26)4)44(9-6-32)10-7-33;/h11-18H,5-10H2,1-4H3,(H3,34,35)(H,36,45)(H,37,46)(H,38,47)(H,39,48);1H
• InChIKey: GTJYETIRAGWQHD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 189.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.09
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 14526083) is N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N(CCCl)CCCl)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is GTJYETIRAGWQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N11O4.ClH/c1-40-15-19(11-23(40)28(45)36-8-5-27(34)35)37-29(46)24-12-20(16-41(24)2)38-30(47)25-13-21(17-42(25)3)39-31(48)26-14-22(18-43(26)4)44(9-6-32)10-7-33;/h11-18H,5-10H2,1-4H3,(H3,34,35)(H,36,45)(H,37,46)(H,38,47)(H,39,48);1H.

What are the key properties of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 737.09 g/mol, XLogP of 3.56, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 14526083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).