tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate

C32H39ClN4O4 — CID 86589506

About tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate

tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate (PubChem CID 86589506) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate
• PubChem CID: 86589506
• Molecular Formula: C32H39ClN4O4
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.27
• IUPAC Name: tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate
• SMILES: Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(Cl)c(N(C)CC(C)C)cc3NC(=O)OC(C)(C)C)c2)cc(C)n1
• InChI: InChI=1S/C32H39ClN4O4/c1-19(2)18-37(8)28-16-27(36-31(40)41-32(5,6)7)26(15-25(28)33)35-30(39)17-29(38)23-11-9-10-22(14-23)24-12-20(3)34-21(4)13-24/h9-16,19H,17-18H2,1-8H3,(H,35,39)(H,36,40)
• InChIKey: QDPXRPKRTHLBGR-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate (CID 86589506) is tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(Cl)c(N(C)CC(C)C)cc3NC(=O)OC(C)(C)C)c2)cc(C)n1.

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

The InChIKey is QDPXRPKRTHLBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O4/c1-19(2)18-37(8)28-16-27(36-31(40)41-32(5,6)7)26(15-25(28)33)35-30(39)17-29(38)23-11-9-10-22(14-23)24-12-20(3)34-21(4)13-24/h9-16,19H,17-18H2,1-8H3,(H,35,39)(H,36,40).

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

tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate has a molecular weight of 579.14 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate is sourced from PubChem (CID 86589506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).