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

C35H47N3O5S — CID 18031711

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

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031711) has the molecular formula C35H47N3O5S and a molecular weight of 621.84 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031711
• Molecular Formula: C35H47N3O5S
• Molecular Weight: 621.84 g/mol
• Exact Mass: 621.32
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1
• InChI: InChI=1S/C35H47N3O5S/c1-6-7-8-9-12-22-38(33(41)30(21-23-44-5)37-34(42)43-35(2,3)4)31(26-16-19-29(39)20-17-26)32(40)36-28-18-15-25-13-10-11-14-27(25)24-28/h10-11,13-20,24,30-31,39H,6-9,12,21-23H2,1-5H3,(H,36,40)(H,37,42)
• InChIKey: VUNZNQHTMMWRMN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.84
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031711) is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1.

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

The InChIKey is VUNZNQHTMMWRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O5S/c1-6-7-8-9-12-22-38(33(41)30(21-23-44-5)37-34(42)43-35(2,3)4)31(26-16-19-29(39)20-17-26)32(40)36-28-18-15-25-13-10-11-14-27(25)24-28/h10-11,13-20,24,30-31,39H,6-9,12,21-23H2,1-5H3,(H,36,40)(H,37,42).

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

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 621.84 g/mol, XLogP of 7.67, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).