tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C34H40ClN3O5 — CID 18067742

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067742) has the molecular formula C34H40ClN3O5 and a molecular weight of 606.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067742
• Molecular Formula: C34H40ClN3O5
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.27
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1C
• InChI: InChI=1S/C34H40ClN3O5/c1-8-19-38(32(41)28(36-33(42)43-34(5,6)7)20-24-15-17-25(39)18-16-24)30(26-13-9-11-21(2)23(26)4)31(40)37-29-22(3)12-10-14-27(29)35/h8-18,28,30,39H,1,19-20H2,2-7H3,(H,36,42)(H,37,40)
• InChIKey: LBTUPEUFMGRHBJ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067742) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1C.

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

The InChIKey is LBTUPEUFMGRHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O5/c1-8-19-38(32(41)28(36-33(42)43-34(5,6)7)20-24-15-17-25(39)18-16-24)30(26-13-9-11-21(2)23(26)4)31(40)37-29-22(3)12-10-14-27(29)35/h8-18,28,30,39H,1,19-20H2,2-7H3,(H,36,42)(H,37,40).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 606.16 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).