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

C33H44ClN3O4 — CID 18014927

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014927) has the molecular formula C33H44ClN3O4 and a molecular weight of 582.19 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014927
• Molecular Formula: C33H44ClN3O4
• Molecular Weight: 582.19 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44ClN3O4/c1-8-10-11-12-13-16-22-37(31(39)24(4)35-32(40)41-33(5,6)7)29(26-20-15-14-19-25(26)9-2)30(38)36-28-23(3)18-17-21-27(28)34/h2,14-15,17-21,24,29H,8,10-13,16,22H2,1,3-7H3,(H,35,40)(H,36,38)
• InChIKey: GRRNHAVVPLZCSI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.19
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18014927) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C.

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

The InChIKey is GRRNHAVVPLZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O4/c1-8-10-11-12-13-16-22-37(31(39)24(4)35-32(40)41-33(5,6)7)29(26-20-15-14-19-25(26)9-2)30(38)36-28-23(3)18-17-21-27(28)34/h2,14-15,17-21,24,29H,8,10-13,16,22H2,1,3-7H3,(H,35,40)(H,36,38).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 582.19 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).