tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H41N3O4 — CID 18045150

About tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045150) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045150
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2)c1
• InChI: InChI=1S/C31H41N3O4/c1-8-22-13-11-14-23(19-22)27(28(35)32-25-15-10-9-12-21(25)4)34(24-16-17-24)29(36)26(18-20(2)3)33-30(37)38-31(5,6)7/h8-15,19-20,24,26-27H,1,16-18H2,2-7H3,(H,32,35)(H,33,37)
• InChIKey: RFSWBEGOPZHJOX-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045150) is tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2)c1.

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

The InChIKey is RFSWBEGOPZHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-8-22-13-11-14-23(19-22)27(28(35)32-25-15-10-9-12-21(25)4)34(24-16-17-24)29(36)26(18-20(2)3)33-30(37)38-31(5,6)7/h8-15,19-20,24,26-27H,1,16-18H2,2-7H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 6.25, 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-[cyclopropyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).