tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C34H43N3O4S — CID 18029491

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029491) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029491
• Molecular Formula: C34H43N3O4S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.30
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C34H43N3O4S/c1-7-23-12-14-25(15-13-23)30(31(38)35-27-17-16-24-10-8-9-11-26(24)21-27)37(29-20-22(29)2)32(39)28(18-19-42-6)36-33(40)41-34(3,4)5/h8-17,21-22,28-30H,7,18-20H2,1-6H3,(H,35,38)(H,36,40)
• InChIKey: AHBGYTLGHJOIES-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029491) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AHBGYTLGHJOIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-7-23-12-14-25(15-13-23)30(31(38)35-27-17-16-24-10-8-9-11-26(24)21-27)37(29-20-22(29)2)32(39)28(18-19-42-6)36-33(40)41-34(3,4)5/h8-17,21-22,28-30H,7,18-20H2,1-6H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 589.80 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).