tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C32H45N3O6 — CID 18068848

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068848) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068848
• Molecular Formula: C32H45N3O6
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.33
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)C)c1O
• InChI: InChI=1S/C32H45N3O6/c1-20(2)35(27(25-14-10-11-21(3)28(25)37)29(38)33-23-12-8-7-9-13-23)30(39)26(34-31(40)41-32(4,5)6)19-22-15-17-24(36)18-16-22/h10-11,14-18,20,23,26-27,36-37H,7-9,12-13,19H2,1-6H3,(H,33,38)(H,34,40)
• InChIKey: VCOCFRBWKRHJLM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068848) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)C)c1O.

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

The InChIKey is VCOCFRBWKRHJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-20(2)35(27(25-14-10-11-21(3)28(25)37)29(38)33-23-12-8-7-9-13-23)30(39)26(34-31(40)41-32(4,5)6)19-22-15-17-24(36)18-16-22/h10-11,14-18,20,23,26-27,36-37H,7-9,12-13,19H2,1-6H3,(H,33,38)(H,34,40).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 567.73 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).