tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H40ClN3O5 — CID 18210024

About tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210024) has the molecular formula C35H40ClN3O5 and a molecular weight of 618.17 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210024
• Molecular Formula: C35H40ClN3O5
• Molecular Weight: 618.17 g/mol
• Exact Mass: 617.27
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C35H40ClN3O5/c1-9-23-13-17-25(18-14-23)30(31(41)38-29-22(2)11-10-12-27(29)36)39(34(3,4)5)32(42)28(37-33(43)44-35(6,7)8)21-24-15-19-26(40)20-16-24/h1,10-20,28,30,40H,21H2,2-8H3,(H,37,43)(H,38,41)
• InChIKey: RBBIULQXIDEYFX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.17
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210024) is tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is RBBIULQXIDEYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN3O5/c1-9-23-13-17-25(18-14-23)30(31(41)38-29-22(2)11-10-12-27(29)36)39(34(3,4)5)32(42)28(37-33(43)44-35(6,7)8)21-24-15-19-26(40)20-16-24/h1,10-20,28,30,40H,21H2,2-8H3,(H,37,43)(H,38,41).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 618.17 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).