tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C36H55N3O5 — CID 18211834

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211834) has the molecular formula C36H55N3O5 and a molecular weight of 609.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211834
• Molecular Formula: C36H55N3O5
• Molecular Weight: 609.85 g/mol
• Exact Mass: 609.41
• IUPAC Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C36H55N3O5/c1-10-11-12-22-37-33(41)32(30-15-13-14-25(4)27(30)6)39(26(5)17-16-24(2)3)34(42)31(38-35(43)44-36(7,8)9)23-28-18-20-29(40)21-19-28/h13-15,18-21,24,26,31-32,40H,10-12,16-17,22-23H2,1-9H3,(H,37,41)(H,38,43)
• InChIKey: KTLQNGRRYDCNNS-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.85
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211834) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is KTLQNGRRYDCNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O5/c1-10-11-12-22-37-33(41)32(30-15-13-14-25(4)27(30)6)39(26(5)17-16-24(2)3)34(42)31(38-35(43)44-36(7,8)9)23-28-18-20-29(40)21-19-28/h13-15,18-21,24,26,31-32,40H,10-12,16-17,22-23H2,1-9H3,(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 609.85 g/mol, XLogP of 7.15, 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-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).