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

C29H33N3O5 — CID 18016501

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

tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016501) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
• PubChem CID: 18016501
• Molecular Formula: C29H33N3O5
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.24
• IUPAC Name: tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
• SMILES: C=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C29H33N3O5/c1-6-15-32(25(34)18-30-28(36)37-29(3,4)5)26(22-12-14-24(33)19(2)16-22)27(35)31-23-13-11-20-9-7-8-10-21(20)17-23/h6-14,16-17,26,33H,1,15,18H2,2-5H3,(H,30,36)(H,31,35)
• InChIKey: XEPJFHTVIFYTPW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016501) is tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is C=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1.

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

The InChIKey is XEPJFHTVIFYTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-6-15-32(25(34)18-30-28(36)37-29(3,4)5)26(22-12-14-24(33)19(2)16-22)27(35)31-23-13-11-20-9-7-8-10-21(20)17-23/h6-14,16-17,26,33H,1,15,18H2,2-5H3,(H,30,36)(H,31,35).

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

tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).