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

C39H48ClN3O5 — CID 18212304

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18212304) has the molecular formula C39H48ClN3O5 and a molecular weight of 674.28 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18212304
• Molecular Formula: C39H48ClN3O5
• Molecular Weight: 674.28 g/mol
• Exact Mass: 673.33
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H48ClN3O5/c1-7-9-10-11-12-13-25-43(37(46)33(41-38(47)48-39(4,5)6)26-29-19-23-31(44)24-20-29)35(30-21-17-28(8-2)18-22-30)36(45)42-34-27(3)15-14-16-32(34)40/h2,14-24,33,35,44H,7,9-13,25-26H2,1,3-6H3,(H,41,47)(H,42,45)
• InChIKey: OGCICUUIGLGGRM-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.28
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18212304) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

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

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

The InChIKey is OGCICUUIGLGGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN3O5/c1-7-9-10-11-12-13-25-43(37(46)33(41-38(47)48-39(4,5)6)26-29-19-23-31(44)24-20-29)35(30-21-17-28(8-2)18-22-30)36(45)42-34-27(3)15-14-16-32(34)40/h2,14-24,33,35,44H,7,9-13,25-26H2,1,3-6H3,(H,41,47)(H,42,45).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 674.28 g/mol, XLogP of 8.34, 15 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-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18212304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).