tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H44ClN3O4 — CID 18046112

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046112) has the molecular formula C31H44ClN3O4 and a molecular weight of 558.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046112
• Molecular Formula: C31H44ClN3O4
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.30
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C31H44ClN3O4/c1-18(2)17-24(33-30(38)39-31(8,9)10)29(37)35(19(3)4)27(25-20(5)13-11-14-21(25)6)28(36)34-26-22(7)15-12-16-23(26)32/h11-16,18-19,24,27H,17H2,1-10H3,(H,33,38)(H,34,36)
• InChIKey: GQAYODAWNHESQR-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046112) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GQAYODAWNHESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O4/c1-18(2)17-24(33-30(38)39-31(8,9)10)29(37)35(19(3)4)27(25-20(5)13-11-14-21(25)6)28(36)34-26-22(7)15-12-16-23(26)32/h11-16,18-19,24,27H,17H2,1-10H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 558.16 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).