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

C28H45N3O5 — CID 18022391

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

tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022391) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18022391
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C1CC1
• InChI: InChI=1S/C28H45N3O5/c1-9-12-19(5)29-25(33)23(21-14-11-13-18(4)24(21)32)31(20-15-16-20)26(34)22(17(3)10-2)30-27(35)36-28(6,7)8/h11,13-14,17,19-20,22-23,32H,9-10,12,15-16H2,1-8H3,(H,29,33)(H,30,35)
• InChIKey: LVVWVGGJVKWNTC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.98
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-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022391) is tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1O)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C1CC1.

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

The InChIKey is LVVWVGGJVKWNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-9-12-19(5)29-25(33)23(21-14-11-13-18(4)24(21)32)31(20-15-16-20)26(34)22(17(3)10-2)30-27(35)36-28(6,7)8/h11,13-14,17,19-20,22-23,32H,9-10,12,15-16H2,1-8H3,(H,29,33)(H,30,35).

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

tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 503.68 g/mol, XLogP of 4.98, 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-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).