tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C30H44N4O5 — CID 18064228

About tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064228) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064228
• Molecular Formula: C30H44N4O5
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.33
• IUPAC Name: tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H44N4O5/c1-6-8-20-34(28(37)24(18-19-25(31)35)33-29(38)39-30(3,4)5)26(23-17-13-12-14-21(23)7-2)27(36)32-22-15-10-9-11-16-22/h2,12-14,17,22,24,26H,6,8-11,15-16,18-20H2,1,3-5H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: DRGUSGHDNAVBEI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.95
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-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064228) is tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is DRGUSGHDNAVBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-6-8-20-34(28(37)24(18-19-25(31)35)33-29(38)39-30(3,4)5)26(23-17-13-12-14-21(23)7-2)27(36)32-22-15-10-9-11-16-22/h2,12-14,17,22,24,26H,6,8-11,15-16,18-20H2,1,3-5H3,(H2,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 540.71 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[butyl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).