tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H43N3O6 — CID 18036073

About tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036073) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036073
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O
• InChI: InChI=1S/C27H43N3O6/c1-7-18(3)30(25(34)21(16-31)29-26(35)36-27(4,5)6)22(20-15-11-12-17(2)23(20)32)24(33)28-19-13-9-8-10-14-19/h11-12,15,18-19,21-22,31-32H,7-10,13-14,16H2,1-6H3,(H,28,33)(H,29,35)
• InChIKey: UFFWRLWUUIBMRE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036073) is tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is UFFWRLWUUIBMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-7-18(3)30(25(34)21(16-31)29-26(35)36-27(4,5)6)22(20-15-11-12-17(2)23(20)32)24(33)28-19-13-9-8-10-14-19/h11-12,15,18-19,21-22,31-32H,7-10,13-14,16H2,1-6H3,(H,28,33)(H,29,35).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).