tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C30H41N3O5 — CID 18067840

About tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067840) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067840
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C30H41N3O5/c1-6-7-18-31-27(35)26(24-11-9-8-10-20(24)2)33(22-14-15-22)28(36)25(32-29(37)38-30(3,4)5)19-21-12-16-23(34)17-13-21/h8-13,16-17,22,25-26,34H,6-7,14-15,18-19H2,1-5H3,(H,31,35)(H,32,37)
• InChIKey: LZOUBBYBCPZYMM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.79
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-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067840) is tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is LZOUBBYBCPZYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-6-7-18-31-27(35)26(24-11-9-8-10-20(24)2)33(22-14-15-22)28(36)25(32-29(37)38-30(3,4)5)19-21-12-16-23(34)17-13-21/h8-13,16-17,22,25-26,34H,6-7,14-15,18-19H2,1-5H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 523.67 g/mol, XLogP of 4.79, 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-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).