N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide

C34H40Cl2N16O5 — CID 70112846

About N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide (PubChem CID 70112846) has the molecular formula C34H40Cl2N16O5 and a molecular weight of 823.71 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide
• PubChem CID: 70112846
• Molecular Formula: C34H40Cl2N16O5
• Molecular Weight: 823.71 g/mol
• Exact Mass: 822.27
• IUPAC Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)nn4C)nn3C)nn2C)nn1C
• InChI: InChI=1S/C34H40Cl2N16O5/c1-48-21(31(54)39-12-9-25(37)38)15-27(45-48)41-33(56)23-17-29(47-50(23)3)43-34(57)24-18-28(46-51(24)4)42-32(55)22-16-26(44-49(22)2)40-30(53)19-5-7-20(8-6-19)52(13-10-35)14-11-36/h5-8,15-18H,9-14H2,1-4H3,(H3,37,38)(H,39,54)(H,40,44,53)(H,41,45,56)(H,42,46,55)(H,43,47,57)
• InChIKey: JPLFAAVTHOXQPT-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 269.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.71
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide?

The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide (CID 70112846) is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide.

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

The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)nn4C)nn3C)nn2C)nn1C.

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

The InChIKey is JPLFAAVTHOXQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N16O5/c1-48-21(31(54)39-12-9-25(37)38)15-27(45-48)41-33(56)23-17-29(47-50(23)3)43-34(57)24-18-28(46-51(24)4)42-32(55)22-16-26(44-49(22)2)40-30(53)19-5-7-20(8-6-19)52(13-10-35)14-11-36/h5-8,15-18H,9-14H2,1-4H3,(H3,37,38)(H,39,54)(H,40,44,53)(H,41,45,56)(H,42,46,55)(H,43,47,57).

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

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide has a molecular weight of 823.71 g/mol, XLogP of 1.97, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 70112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).