tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C31H45N3O7 — CID 18037594

About tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037594) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037594
• Molecular Formula: C31H45N3O7
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.33
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C31H45N3O7/c1-7-8-9-10-11-18-34(29(38)25(20-35)33-30(39)41-31(3,4)5)27(22-12-17-26(36)21(2)19-22)28(37)32-23-13-15-24(40-6)16-14-23/h12-17,19,25,27,35-36H,7-11,18,20H2,1-6H3,(H,32,37)(H,33,39)
• InChIKey: JXEUVPDFMJTDKY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037594) is tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is JXEUVPDFMJTDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-7-8-9-10-11-18-34(29(38)25(20-35)33-30(39)41-31(3,4)5)27(22-12-17-26(36)21(2)19-22)28(37)32-23-13-15-24(40-6)16-14-23/h12-17,19,25,27,35-36H,7-11,18,20H2,1-6H3,(H,32,37)(H,33,39).

What are the key properties of tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 571.72 g/mol, XLogP of 5.07, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).