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

C35H41Cl2N15O5 — CID 18916524

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

N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide (PubChem CID 18916524) has the molecular formula C35H41Cl2N15O5 and a molecular weight of 822.72 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide
• PubChem CID: 18916524
• Molecular Formula: C35H41Cl2N15O5
• Molecular Weight: 822.72 g/mol
• Exact Mass: 821.28
• IUPAC Name: N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N(C(=O)c5ccccc5)N(CCCl)CCCl)nn4C)cn3C)nn2C)nn1C
• InChI: InChI=1S/C35H41Cl2N15O5/c1-47-20-22(41-33(55)26-19-30(46-50(26)4)52(51(14-11-36)15-12-37)35(57)21-8-6-5-7-9-21)16-23(47)32(54)42-29-18-25(49(3)45-29)34(56)43-28-17-24(48(2)44-28)31(53)40-13-10-27(38)39/h5-9,16-20H,10-15H2,1-4H3,(H3,38,39)(H,40,53)(H,41,55)(H,42,45,54)(H,43,44,56)
• InChIKey: OAYVQMNXUALVAK-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 248.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.72
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide (CID 18916524) is N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide.

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

The canonical SMILES for N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N(C(=O)c5ccccc5)N(CCCl)CCCl)nn4C)cn3C)nn2C)nn1C.

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

The InChIKey is OAYVQMNXUALVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N15O5/c1-47-20-22(41-33(55)26-19-30(46-50(26)4)52(51(14-11-36)15-12-37)35(57)21-8-6-5-7-9-21)16-23(47)32(54)42-29-18-25(49(3)45-29)34(56)43-28-17-24(48(2)44-28)31(53)40-13-10-27(38)39/h5-9,16-20H,10-15H2,1-4H3,(H3,38,39)(H,40,53)(H,41,55)(H,42,45,54)(H,43,44,56).

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

N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 822.72 g/mol, XLogP of 2.38, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 18916524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).