tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H45N3O5 — CID 18040918

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040918) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040918
• Molecular Formula: C29H45N3O5
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.34
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)c1O
• InChI: InChI=1S/C29H45N3O5/c1-17(2)23(31-28(36)37-29(5,6)7)27(35)32(22-16-19(22)4)24(21-15-11-12-18(3)25(21)33)26(34)30-20-13-9-8-10-14-20/h11-12,15,17,19-20,22-24,33H,8-10,13-14,16H2,1-7H3,(H,30,34)(H,31,36)
• InChIKey: JSEHAMFJJCEKDQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040918) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JSEHAMFJJCEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O5/c1-17(2)23(31-28(36)37-29(5,6)7)27(35)32(22-16-19(22)4)24(21-15-11-12-18(3)25(21)33)26(34)30-20-13-9-8-10-14-20/h11-12,15,17,19-20,22-24,33H,8-10,13-14,16H2,1-7H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 515.70 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).