tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C30H51N3O5 — CID 18037632

About tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18037632) has the molecular formula C30H51N3O5 and a molecular weight of 533.75 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037632
• Molecular Formula: C30H51N3O5
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.38
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1C
• InChI: InChI=1S/C30H51N3O5/c1-7-9-11-12-13-17-21-33(28(36)25(22-34)32-29(37)38-30(4,5)6)26(24-19-15-14-18-23(24)3)27(35)31-20-16-10-8-2/h14-15,18-19,25-26,34H,7-13,16-17,20-22H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: VLUAOURGOKCHGN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	5.42
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-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18037632) is tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1C.

What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VLUAOURGOKCHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O5/c1-7-9-11-12-13-17-21-33(28(36)25(22-34)32-29(37)38-30(4,5)6)26(24-19-15-14-18-23(24)3)27(35)31-20-16-10-8-2/h14-15,18-19,25-26,34H,7-13,16-17,20-22H2,1-6H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 533.75 g/mol, XLogP of 5.42, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).