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

C33H47N3O6 — CID 18210845

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210845) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210845
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1
• InChI: InChI=1S/C33H47N3O6/c1-5-6-10-20-36(29(24-12-11-15-27(38)22-24)30(39)34-25-13-8-7-9-14-25)31(40)28(35-32(41)42-33(2,3)4)21-23-16-18-26(37)19-17-23/h11-12,15-19,22,25,28-29,37-38H,5-10,13-14,20-21H2,1-4H3,(H,34,39)(H,35,41)
• InChIKey: ROQUTSFQBXCDTL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210845) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

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

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

The InChIKey is ROQUTSFQBXCDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-5-6-10-20-36(29(24-12-11-15-27(38)22-24)30(39)34-25-13-8-7-9-14-25)31(40)28(35-32(41)42-33(2,3)4)21-23-16-18-26(37)19-17-23/h11-12,15-19,22,25,28-29,37-38H,5-10,13-14,20-21H2,1-4H3,(H,34,39)(H,35,41).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 581.75 g/mol, XLogP of 5.74, 12 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-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).