tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H44ClN3O4 — CID 18024527

About tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024527) has the molecular formula C31H44ClN3O4 and a molecular weight of 558.16 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024527
• Molecular Formula: C31H44ClN3O4
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.30
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CC)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C
• InChI: InChI=1S/C31H44ClN3O4/c1-10-19(3)26(34-30(38)39-31(7,8)9)29(37)35(22(6)11-2)27(23-17-13-12-15-20(23)4)28(36)33-25-21(5)16-14-18-24(25)32/h12-19,22,26-27H,10-11H2,1-9H3,(H,33,36)(H,34,38)
• InChIKey: GXIRVOGODTXLOH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024527) is tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CC)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GXIRVOGODTXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O4/c1-10-19(3)26(34-30(38)39-31(7,8)9)29(37)35(22(6)11-2)27(23-17-13-12-15-20(23)4)28(36)33-25-21(5)16-14-18-24(25)32/h12-19,22,26-27H,10-11H2,1-9H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 558.16 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).