tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C34H53N3O4 — CID 18026023

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026023) has the molecular formula C34H53N3O4 and a molecular weight of 567.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026023
• Molecular Formula: C34H53N3O4
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.40
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C34H53N3O4/c1-8-11-12-13-17-24-37(32(39)29(25(4)9-2)36-33(40)41-34(5,6)7)30(27-22-20-26(10-3)21-23-27)31(38)35-28-18-15-14-16-19-28/h3,20-23,25,28-30H,8-9,11-19,24H2,1-2,4-7H3,(H,35,38)(H,36,40)
• InChIKey: ICUKGYNHADMYEY-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026023) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC2CCCCC2)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ICUKGYNHADMYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O4/c1-8-11-12-13-17-24-37(32(39)29(25(4)9-2)36-33(40)41-34(5,6)7)30(27-22-20-26(10-3)21-23-27)31(38)35-28-18-15-14-16-19-28/h3,20-23,25,28-30H,8-9,11-19,24H2,1-2,4-7H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 567.82 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).