tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H43N3O5 — CID 18045418

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045418) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045418
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H43N3O5/c1-7-21-13-11-12-16-23(21)25(26(34)30-22-14-9-8-10-15-22)32(17-18-33)27(35)24(19-20(2)3)31-28(36)37-29(4,5)6/h1,11-13,16,20,22,24-25,33H,8-10,14-15,17-19H2,2-6H3,(H,30,34)(H,31,36)
• InChIKey: ZFKKPJPJGMPPHM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045418) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ZFKKPJPJGMPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-7-21-13-11-12-16-23(21)25(26(34)30-22-14-9-8-10-15-22)32(17-18-33)27(35)24(19-20(2)3)31-28(36)37-29(4,5)6/h1,11-13,16,20,22,24-25,33H,8-10,14-15,17-19H2,2-6H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 513.68 g/mol, XLogP of 3.92, 10 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-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).