tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H43N3O5 — CID 18036404

About tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036404) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036404
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C30H43N3O5/c1-7-8-12-17-33(28(36)25(20-34)32-29(37)38-30(4,5)6)26(24-16-15-21(2)22(3)18-24)27(35)31-19-23-13-10-9-11-14-23/h9-11,13-16,18,25-26,34H,7-8,12,17,19-20H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: MGWCAQGPQIJBGT-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	4.57
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-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036404) is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is MGWCAQGPQIJBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-7-8-12-17-33(28(36)25(20-34)32-29(37)38-30(4,5)6)26(24-16-15-21(2)22(3)18-24)27(35)31-19-23-13-10-9-11-14-23/h9-11,13-16,18,25-26,34H,7-8,12,17,19-20H2,1-6H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 4.57, 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-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).