tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate

C27H30ClN3O4 — CID 18016622

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate (PubChem CID 18016622) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
• PubChem CID: 18016622
• Molecular Formula: C27H30ClN3O4
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.19
• IUPAC Name: tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C27H30ClN3O4/c1-6-18-10-12-19(13-11-18)24(25(33)30-23-17(2)8-7-9-21(23)28)31(20-14-15-20)22(32)16-29-26(34)35-27(3,4)5/h1,7-13,20,24H,14-16H2,2-5H3,(H,29,34)(H,30,33)
• InChIKey: XFQPKLWZBHJCFH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate (CID 18016622) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1.

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

The InChIKey is XFQPKLWZBHJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-6-18-10-12-19(13-11-18)24(25(33)30-23-17(2)8-7-9-21(23)28)31(20-14-15-20)22(32)16-29-26(34)35-27(3,4)5/h1,7-13,20,24H,14-16H2,2-5H3,(H,29,34)(H,30,33).

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

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate has a molecular weight of 496.01 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).