tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C30H41N3O5S — CID 18028144

About tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028144) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028144
• Molecular Formula: C30H41N3O5S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.28
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C30H41N3O5S/c1-19-8-9-21(18-20(19)2)26(27(34)31-22-10-14-24(37-6)15-11-22)33(23-12-13-23)28(35)25(16-17-39-7)32-29(36)38-30(3,4)5/h8-11,14-15,18,23,25-26H,12-13,16-17H2,1-7H3,(H,31,34)(H,32,36)
• InChIKey: RISDRMADFILCPR-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028144) is tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C2CC2)cc1.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RISDRMADFILCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-19-8-9-21(18-20(19)2)26(27(34)31-22-10-14-24(37-6)15-11-22)33(23-12-13-23)28(35)25(16-17-39-7)32-29(36)38-30(3,4)5/h8-11,14-15,18,23,25-26H,12-13,16-17H2,1-7H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 555.74 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).