tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C32H47N3O5 — CID 18210677

About tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210677) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210677
• Molecular Formula: C32H47N3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C32H47N3O5/c1-9-11-18-33-29(37)28(26-17-12-21(3)19-22(26)4)35(23(5)10-2)30(38)27(34-31(39)40-32(6,7)8)20-24-13-15-25(36)16-14-24/h12-17,19,23,27-28,36H,9-11,18,20H2,1-8H3,(H,33,37)(H,34,39)
• InChIKey: JQFYQLMJCOIFKJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	5.73
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-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210677) is tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is JQFYQLMJCOIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-9-11-18-33-29(37)28(26-17-12-21(3)19-22(26)4)35(23(5)10-2)30(38)27(34-31(39)40-32(6,7)8)20-24-13-15-25(36)16-14-24/h12-17,19,23,27-28,36H,9-11,18,20H2,1-8H3,(H,33,37)(H,34,39).

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

tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).