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

C36H39N3O6 — CID 18067711

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

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067711) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067711
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O
• InChI: InChI=1S/C36H39N3O6/c1-6-20-39(34(43)30(38-35(44)45-36(3,4)5)21-24-14-18-28(40)19-15-24)31(29-13-9-10-23(2)32(29)41)33(42)37-27-17-16-25-11-7-8-12-26(25)22-27/h6-19,22,30-31,40-41H,1,20-21H2,2-5H3,(H,37,42)(H,38,44)
• InChIKey: CSGAURCOYLHTQK-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067711) is tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O.

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

The InChIKey is CSGAURCOYLHTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-6-20-39(34(43)30(38-35(44)45-36(3,4)5)21-24-14-18-28(40)19-15-24)31(29-13-9-10-23(2)32(29)41)33(42)37-27-17-16-25-11-7-8-12-26(25)22-27/h6-19,22,30-31,40-41H,1,20-21H2,2-5H3,(H,37,42)(H,38,44).

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

tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 609.72 g/mol, XLogP of 6.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).