tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H45N3O4 — CID 18045228

About tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045228) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045228
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2)c1C
• InChI: InChI=1S/C32H45N3O4/c1-19(2)18-26(33-31(38)39-32(7,8)9)30(37)35(24-16-17-24)28(25-15-11-12-20(3)23(25)6)29(36)34-27-21(4)13-10-14-22(27)5/h10-15,19,24,26,28H,16-18H2,1-9H3,(H,33,38)(H,34,36)
• InChIKey: FOWGLAIZWPNURI-UHFFFAOYSA-N
• XLogP: 6.53
• 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	535.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045228) is tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2)c1C.

What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is FOWGLAIZWPNURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-19(2)18-26(33-31(38)39-32(7,8)9)30(37)35(24-16-17-24)28(25-15-11-12-20(3)23(25)6)29(36)34-27-21(4)13-10-14-22(27)5/h10-15,19,24,26,28H,16-18H2,1-9H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 6.53, 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-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).