tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H40ClN3O4S — CID 18030017

About tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030017) has the molecular formula C31H40ClN3O4S and a molecular weight of 586.20 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030017
• Molecular Formula: C31H40ClN3O4S
• Molecular Weight: 586.20 g/mol
• Exact Mass: 585.24
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H40ClN3O4S/c1-8-10-19-35(29(37)25(18-20-40-7)33-30(38)39-31(4,5)6)27(23-16-14-22(9-2)15-17-23)28(36)34-26-21(3)12-11-13-24(26)32/h2,11-17,25,27H,8,10,18-20H2,1,3-7H3,(H,33,38)(H,34,36)
• InChIKey: PZGVVVRRLCLLMV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.20
LogP ≤ 5	6.58
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-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030017) is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PZGVVVRRLCLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O4S/c1-8-10-19-35(29(37)25(18-20-40-7)33-30(38)39-31(4,5)6)27(23-16-14-22(9-2)15-17-23)28(36)34-26-21(3)12-11-13-24(26)32/h2,11-17,25,27H,8,10,18-20H2,1,3-7H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 586.20 g/mol, XLogP of 6.58, 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-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).