tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate

C26H43N3O9 — CID 118478153

About tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 118478153) has the molecular formula C26H43N3O9 and a molecular weight of 541.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 118478153
• Molecular Formula: C26H43N3O9
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.30
• IUPAC Name: tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(CCC(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CC(OC)OC)OC
• InChI: InChI=1S/C26H43N3O9/c1-26(2,3)38-25(33)29-20(14-15-30)24(32)28-19(12-13-21(34-4)35-5)23(31)27-18-11-9-8-10-17(18)16-22(36-6)37-7/h8-11,19-22,30H,12-16H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)/t19?,20-/m0/s1
• InChIKey: SYYUAUKEPRUOSP-ANYOKISRSA-N
• XLogP: 1.95
• TPSA: 153.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 118478153) is tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate is COC(CCC(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CC(OC)OC)OC.

What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The InChIKey is SYYUAUKEPRUOSP-ANYOKISRSA-N. The full InChI is InChI=1S/C26H43N3O9/c1-26(2,3)38-25(33)29-20(14-15-30)24(32)28-19(12-13-21(34-4)35-5)23(31)27-18-11-9-8-10-17(18)16-22(36-6)37-7/h8-11,19-22,30H,12-16H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)/t19?,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 541.64 g/mol, XLogP of 1.95, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118478153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).