tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C37H51N3O4S — CID 18031816

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031816) has the molecular formula C37H51N3O4S and a molecular weight of 633.90 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031816
• Molecular Formula: C37H51N3O4S
• Molecular Weight: 633.90 g/mol
• Exact Mass: 633.36
• IUPAC Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C
• InChI: InChI=1S/C37H51N3O4S/c1-8-9-10-11-14-22-40(35(42)32(21-23-45-7)39-36(43)44-37(4,5)6)33(31-20-17-26(2)24-27(31)3)34(41)38-30-19-18-28-15-12-13-16-29(28)25-30/h12-13,15-20,24-25,32-33H,8-11,14,21-23H2,1-7H3,(H,38,41)(H,39,43)
• InChIKey: JMWWELFGURMSGQ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.90
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031816) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C.

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

The InChIKey is JMWWELFGURMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O4S/c1-8-9-10-11-14-22-40(35(42)32(21-23-45-7)39-36(43)44-37(4,5)6)33(31-20-17-26(2)24-27(31)3)34(41)38-30-19-18-28-15-12-13-16-29(28)25-30/h12-13,15-20,24-25,32-33H,8-11,14,21-23H2,1-7H3,(H,38,41)(H,39,43).

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

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 633.90 g/mol, XLogP of 8.58, 15 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-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).