tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H45N3O5 — CID 18047183

About tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047183) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047183
• Molecular Formula: C27H45N3O5
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.34
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1O
• InChI: InChI=1S/C27H45N3O5/c1-10-11-15-30(25(33)21(16-17(2)3)29-26(34)35-27(7,8)9)22(24(32)28-18(4)5)20-14-12-13-19(6)23(20)31/h12-14,17-18,21-22,31H,10-11,15-16H2,1-9H3,(H,28,32)(H,29,34)
• InChIKey: NNVUVPXOVPTKQD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047183) is tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NNVUVPXOVPTKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-10-11-15-30(25(33)21(16-17(2)3)29-26(34)35-27(7,8)9)22(24(32)28-18(4)5)20-14-12-13-19(6)23(20)31/h12-14,17-18,21-22,31H,10-11,15-16H2,1-9H3,(H,28,32)(H,29,34).

What are the key properties of tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).