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

C32H45N3O5 — CID 18069430

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

tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18069430) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18069430
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)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)C1CC1C
• InChI: InChI=1S/C32H45N3O5/c1-8-9-16-33-29(37)28(25-15-10-20(2)17-21(25)3)35(27-18-22(27)4)30(38)26(34-31(39)40-32(5,6)7)19-23-11-13-24(36)14-12-23/h10-15,17,22,26-28,36H,8-9,16,18-19H2,1-7H3,(H,33,37)(H,34,39)
• InChIKey: CDZASLPCUQJIQS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.34
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-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18069430) is tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)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)C1CC1C.

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

The InChIKey is CDZASLPCUQJIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-8-9-16-33-29(37)28(25-15-10-20(2)17-21(25)3)35(27-18-22(27)4)30(38)26(34-31(39)40-32(5,6)7)19-23-11-13-24(36)14-12-23/h10-15,17,22,26-28,36H,8-9,16,18-19H2,1-7H3,(H,33,37)(H,34,39).

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

tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 551.73 g/mol, XLogP of 5.34, 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-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18069430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).