tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H46N4O5 — CID 18053143

About tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053143) has the molecular formula C29H46N4O5 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053143
• Molecular Formula: C29H46N4O5
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.35
• IUPAC Name: tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C29H46N4O5/c1-7-19(3)33(27(36)23(18-24(30)34)32-28(37)38-29(4,5)6)25(21-16-14-20(8-2)15-17-21)26(35)31-22-12-10-9-11-13-22/h14-17,19,22-23,25H,7-13,18H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: FLWZNFHEJBLGCA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053143) is tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is FLWZNFHEJBLGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O5/c1-7-19(3)33(27(36)23(18-24(30)34)32-28(37)38-29(4,5)6)25(21-16-14-20(8-2)15-17-21)26(35)31-22-12-10-9-11-13-22/h14-17,19,22-23,25H,7-13,18H2,1-6H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 530.71 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[butan-2-yl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).