tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate

C29H30ClN3O4 — CID 86589328

About tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate

tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate (PubChem CID 86589328) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate
• PubChem CID: 86589328
• Molecular Formula: C29H30ClN3O4
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.19
• IUPAC Name: tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3ccc(C4CC4)nc3)c2)cc1Cl
• InChI: InChI=1S/C29H30ClN3O4/c1-17-12-24(33-28(36)37-29(2,3)4)25(14-22(17)30)32-27(35)15-26(34)20-7-5-6-19(13-20)21-10-11-23(31-16-21)18-8-9-18/h5-7,10-14,16,18H,8-9,15H2,1-4H3,(H,32,35)(H,33,36)
• InChIKey: ZWDAKLYLAGRHKC-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate (CID 86589328) is tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3ccc(C4CC4)nc3)c2)cc1Cl.

What is the InChIKey of tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate?

The InChIKey is ZWDAKLYLAGRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-17-12-24(33-28(36)37-29(2,3)4)25(14-22(17)30)32-27(35)15-26(34)20-7-5-6-19(13-20)21-10-11-23(31-16-21)18-8-9-18/h5-7,10-14,16,18H,8-9,15H2,1-4H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate?

tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate has a molecular weight of 520.03 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate is sourced from PubChem (CID 86589328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).