tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

C32H34ClN5O5 — CID 170596530

About tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (PubChem CID 170596530) has the molecular formula C32H34ClN5O5 and a molecular weight of 604.11 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• PubChem CID: 170596530
• Molecular Formula: C32H34ClN5O5
• Molecular Weight: 604.11 g/mol
• Exact Mass: 603.22
• IUPAC Name: tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
• SMILES: Cn1nc(-c2ccc(NC(=O)c3ccccc3COCCNC(=O)OC(C)(C)C)cc2)cc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C32H34ClN5O5/c1-32(2,3)43-31(41)34-17-18-42-20-22-9-5-6-10-24(22)29(39)35-23-15-13-21(14-16-23)27-19-28(38(4)37-27)36-30(40)25-11-7-8-12-26(25)33/h5-16,19H,17-18,20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)
• InChIKey: JGUHYSPBBJTTDF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.11
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate (CID 170596530) is tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is Cn1nc(-c2ccc(NC(=O)c3ccccc3COCCNC(=O)OC(C)(C)C)cc2)cc1NC(=O)c1ccccc1Cl.

What is the InChIKey of tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

The InChIKey is JGUHYSPBBJTTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O5/c1-32(2,3)43-31(41)34-17-18-42-20-22-9-5-6-10-24(22)29(39)35-23-15-13-21(14-16-23)27-19-28(38(4)37-27)36-30(40)25-11-7-8-12-26(25)33/h5-16,19H,17-18,20H2,1-4H3,(H,34,41)(H,35,39)(H,36,40).

What are the key properties of tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate?

tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate has a molecular weight of 604.11 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate is sourced from PubChem (CID 170596530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).