tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C34H49N3O5 — CID 18211100

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211100) has the molecular formula C34H49N3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211100
• Molecular Formula: C34H49N3O5
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.37
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1
• InChI: InChI=1S/C34H49N3O5/c1-8-34(6,7)37(29(25-14-12-13-23(2)21-25)30(39)35-26-15-10-9-11-16-26)31(40)28(36-32(41)42-33(3,4)5)22-24-17-19-27(38)20-18-24/h12-14,17-21,26,28-29,38H,8-11,15-16,22H2,1-7H3,(H,35,39)(H,36,41)
• InChIKey: LCTLCHPNWOTFCV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211100) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LCTLCHPNWOTFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O5/c1-8-34(6,7)37(29(25-14-12-13-23(2)21-25)30(39)35-26-15-10-9-11-16-26)31(40)28(36-32(41)42-33(3,4)5)22-24-17-19-27(38)20-18-24/h12-14,17-21,26,28-29,38H,8-11,15-16,22H2,1-7H3,(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 579.78 g/mol, XLogP of 6.34, 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-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).