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

C33H43N3O5 — CID 18068503

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068503) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068503
• Molecular Formula: C33H43N3O5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.32
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCC)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H43N3O5/c1-6-21-36(29(27-16-12-11-13-24(27)7-2)30(38)34-25-14-9-8-10-15-25)31(39)28(35-32(40)41-33(3,4)5)22-23-17-19-26(37)20-18-23/h2,11-13,16-20,25,28-29,37H,6,8-10,14-15,21-22H2,1,3-5H3,(H,34,38)(H,35,40)
• InChIKey: PLVJNZMWIHVRPB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.24
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-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068503) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCC)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

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

The InChIKey is PLVJNZMWIHVRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-6-21-36(29(27-16-12-11-13-24(27)7-2)30(38)34-25-14-9-8-10-15-25)31(39)28(35-32(40)41-33(3,4)5)22-23-17-19-26(37)20-18-23/h2,11-13,16-20,25,28-29,37H,6,8-10,14-15,21-22H2,1,3-5H3,(H,34,38)(H,35,40).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 561.72 g/mol, XLogP of 5.24, 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-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).