tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate

C35H43N7O5 — CID 15050949

About tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate

tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate (PubChem CID 15050949) has the molecular formula C35H43N7O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate
• PubChem CID: 15050949
• Molecular Formula: C35H43N7O5
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.33
• IUPAC Name: tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
• InChI: InChI=1S/C35H43N7O5/c1-35(2,3)47-34(46)38-17-7-6-16-37-32(44)26-14-12-25(13-15-26)23-40-19-21-41(22-20-40)24-30(43)42-29-11-5-4-9-27(29)33(45)39-28-10-8-18-36-31(28)42/h4-5,8-15,18H,6-7,16-17,19-24H2,1-3H3,(H,37,44)(H,38,46)(H,39,45)
• InChIKey: BPJFLYYIRYPSDC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 136.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate (CID 15050949) is tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1.

What is the InChIKey of tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate?

The InChIKey is BPJFLYYIRYPSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O5/c1-35(2,3)47-34(46)38-17-7-6-16-37-32(44)26-14-12-25(13-15-26)23-40-19-21-41(22-20-40)24-30(43)42-29-11-5-4-9-27(29)33(45)39-28-10-8-18-36-31(28)42/h4-5,8-15,18H,6-7,16-17,19-24H2,1-3H3,(H,37,44)(H,38,46)(H,39,45).

What are the key properties of tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate?

tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate has a molecular weight of 641.77 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate is sourced from PubChem (CID 15050949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).