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

C30H41N3O6 — CID 18067990

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

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067990) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067990
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C30H41N3O6/c1-6-7-17-31-27(36)25(23-10-8-9-19(2)26(23)35)33(21-13-14-21)28(37)24(32-29(38)39-30(3,4)5)18-20-11-15-22(34)16-12-20/h8-12,15-16,21,24-25,34-35H,6-7,13-14,17-18H2,1-5H3,(H,31,36)(H,32,38)
• InChIKey: KGOMUWRMQZLNLC-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067990) is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-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-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1O)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-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is KGOMUWRMQZLNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-6-7-17-31-27(36)25(23-10-8-9-19(2)26(23)35)33(21-13-14-21)28(37)24(32-29(38)39-30(3,4)5)18-20-11-15-22(34)16-12-20/h8-12,15-16,21,24-25,34-35H,6-7,13-14,17-18H2,1-5H3,(H,31,36)(H,32,38).

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

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 539.67 g/mol, XLogP of 4.49, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).