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

C34H41N3O4S — CID 18030016

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

tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030016) has the molecular formula C34H41N3O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030016
• Molecular Formula: C34H41N3O4S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.28
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H41N3O4S/c1-7-9-21-37(32(39)29(20-22-42-6)36-33(40)41-34(3,4)5)30(26-16-14-24(8-2)15-17-26)31(38)35-28-19-18-25-12-10-11-13-27(25)23-28/h2,10-19,23,29-30H,7,9,20-22H2,1,3-6H3,(H,35,38)(H,36,40)
• InChIKey: IYNDIJAYNOFYHT-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
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-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030016) is tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is IYNDIJAYNOFYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4S/c1-7-9-21-37(32(39)29(20-22-42-6)36-33(40)41-34(3,4)5)30(26-16-14-24(8-2)15-17-26)31(38)35-28-19-18-25-12-10-11-13-27(25)23-28/h2,10-19,23,29-30H,7,9,20-22H2,1,3-6H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 587.79 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).