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

C30H45N3O4 — CID 18045973

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045973) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045973
• Molecular Formula: C30H45N3O4
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.34
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C30H45N3O4/c1-9-22-15-17-23(18-16-22)26(27(34)31-24-13-11-10-12-14-24)33(21(4)5)28(35)25(19-20(2)3)32-29(36)37-30(6,7)8/h1,15-18,20-21,24-26H,10-14,19H2,2-8H3,(H,31,34)(H,32,36)
• InChIKey: HRTZPHOOFMROQR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045973) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

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

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

The InChIKey is HRTZPHOOFMROQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-9-22-15-17-23(18-16-22)26(27(34)31-24-13-11-10-12-14-24)33(21(4)5)28(35)25(19-20(2)3)32-29(36)37-30(6,7)8/h1,15-18,20-21,24-26H,10-14,19H2,2-8H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 511.71 g/mol, XLogP of 5.33, 9 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]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).