tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

C30H35N3O4 — CID 18016471

About tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016471) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
• PubChem CID: 18016471
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-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)c1c(C)cccc1C
• InChI: InChI=1S/C30H35N3O4/c1-7-17-33(25(34)19-31-29(36)37-30(4,5)6)27(26-20(2)11-10-12-21(26)3)28(35)32-24-16-15-22-13-8-9-14-23(22)18-24/h7-16,18,27H,1,17,19H2,2-6H3,(H,31,36)(H,32,35)
• InChIKey: IZXFQOMZVJJTNI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016471) is tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-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)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?

The InChIKey is IZXFQOMZVJJTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-7-17-33(25(34)19-31-29(36)37-30(4,5)6)27(26-20(2)11-10-12-21(26)3)28(35)32-24-16-15-22-13-8-9-14-23(22)18-24/h7-16,18,27H,1,17,19H2,2-6H3,(H,31,36)(H,32,35).

What are the key properties of tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 501.63 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).