tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

C29H31N3O5 — CID 18016906

About tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016906) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18016906
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCO)C(=O)CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H31N3O5/c1-5-20-10-12-22(13-11-20)26(27(35)31-24-15-14-21-8-6-7-9-23(21)18-24)32(16-17-33)25(34)19-30-28(36)37-29(2,3)4/h1,6-15,18,26,33H,16-17,19H2,2-4H3,(H,30,36)(H,31,35)
• InChIKey: GUTIYKJOYVZSKI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.85
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-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (CID 18016906) is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCO)C(=O)CNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

The InChIKey is GUTIYKJOYVZSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-5-20-10-12-22(13-11-20)26(27(35)31-24-15-14-21-8-6-7-9-23(21)18-24)32(16-17-33)25(34)19-30-28(36)37-29(2,3)4/h1,6-15,18,26,33H,16-17,19H2,2-4H3,(H,30,36)(H,31,35).

What are the key properties of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 501.58 g/mol, XLogP of 3.85, 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-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).