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

C29H39N7O5 — CID 631645

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

tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate (PubChem CID 631645) has the molecular formula C29H39N7O5 and a molecular weight of 565.68 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate
• PubChem CID: 631645
• Molecular Formula: C29H39N7O5
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.30
• IUPAC Name: tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
• InChI: InChI=1S/C29H39N7O5/c1-29(2,3)41-28(40)32-13-7-11-24(37)30-14-15-34-16-18-35(19-17-34)20-25(38)36-23-10-5-4-8-21(23)27(39)33-22-9-6-12-31-26(22)36/h4-6,8-10,12H,7,11,13-20H2,1-3H3,(H,30,37)(H,32,40)(H,33,39)
• InChIKey: MEXZQMUWOXIPKZ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 136.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	2.35
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-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate (CID 631645) is tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.

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

The InChIKey is MEXZQMUWOXIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5/c1-29(2,3)41-28(40)32-13-7-11-24(37)30-14-15-34-16-18-35(19-17-34)20-25(38)36-23-10-5-4-8-21(23)27(39)33-22-9-6-12-31-26(22)36/h4-6,8-10,12H,7,11,13-20H2,1-3H3,(H,30,37)(H,32,40)(H,33,39).

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

tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate has a molecular weight of 565.68 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-oxo-4-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethylamino]butyl]carbamate is sourced from PubChem (CID 631645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).