N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride

C36H43Cl3N14O5 — CID 70112079

About N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride

N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride (PubChem CID 70112079) has the molecular formula C36H43Cl3N14O5 and a molecular weight of 858.19 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
• PubChem CID: 70112079
• Molecular Formula: C36H43Cl3N14O5
• Molecular Weight: 858.19 g/mol
• Exact Mass: 856.26
• IUPAC Name: N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)cn4C)nn3C)cn2C)nn1C
• InChI: InChI=1S/C36H42Cl2N14O5.ClH/c1-48-19-22(42-32(53)21-5-7-24(8-6-21)52(13-10-37)14-11-38)15-25(48)34(55)45-31-18-28(51(4)47-31)36(57)43-23-16-26(49(2)20-23)35(56)44-30-17-27(50(3)46-30)33(54)41-12-9-29(39)40;/h5-8,15-20H,9-14H2,1-4H3,(H3,39,40)(H,41,54)(H,42,53)(H,43,57)(H,44,46,56)(H,45,47,55);1H
• InChIKey: HIKZKGAUUNSZBX-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 244.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.19
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride?

The IUPAC name of N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride (CID 70112079) is N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride?

The canonical SMILES for N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)cn4C)nn3C)cn2C)nn1C.

What is the InChIKey of N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride?

The InChIKey is HIKZKGAUUNSZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N14O5.ClH/c1-48-19-22(42-32(53)21-5-7-24(8-6-21)52(13-10-37)14-11-38)15-25(48)34(55)45-31-18-28(51(4)47-31)36(57)43-23-16-26(49(2)20-23)35(56)44-30-17-27(50(3)46-30)33(54)41-12-9-29(39)40;/h5-8,15-20H,9-14H2,1-4H3,(H3,39,40)(H,41,54)(H,42,53)(H,43,57)(H,44,46,56)(H,45,47,55);1H.

What are the key properties of N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride?

N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride has a molecular weight of 858.19 g/mol, XLogP of 3.60, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 70112079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).