tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

C35H48N4O5 — CID 18066210

About tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066210) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066210
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CCCCCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C35H48N4O5/c1-7-9-10-11-12-15-24-39(33(42)29(22-23-30(36)40)38-34(43)44-35(4,5)6)31(27-20-18-26(8-2)19-21-27)32(41)37-28-17-14-13-16-25(28)3/h2,13-14,16-21,29,31H,7,9-12,15,22-24H2,1,3-6H3,(H2,36,40)(H,37,41)(H,38,43)
• InChIKey: RJOHOSUZTVYCKB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	6.00
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-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066210) is tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CCCCCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is RJOHOSUZTVYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-7-9-10-11-12-15-24-39(33(42)29(22-23-30(36)40)38-34(43)44-35(4,5)6)31(27-20-18-26(8-2)19-21-27)32(41)37-28-17-14-13-16-25(28)3/h2,13-14,16-21,29,31H,7,9-12,15,22-24H2,1,3-6H3,(H2,36,40)(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 604.79 g/mol, XLogP of 6.00, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).