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

C25H41N3O9 — CID 90201963

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

tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 90201963) has the molecular formula C25H41N3O9 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5-hydroxy-5-methoxy-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-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 90201963
• Molecular Formula: C25H41N3O9
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.28
• IUPAC Name: tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(O)CCC(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CC(OC)OC
• InChI: InChI=1S/C25H41N3O9/c1-25(2,3)37-24(33)28-19(13-14-29)23(32)27-18(11-12-20(30)34-4)22(31)26-17-10-8-7-9-16(17)15-21(35-5)36-6/h7-10,18-21,29-30H,11-15H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)/t18?,19-,20?/m0/s1
• InChIKey: QWCBBGTUQBPFQM-GPJFCIFZSA-N
• XLogP: 1.29
• TPSA: 164.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
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-hydroxy-5-methoxy-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-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 90201963) is tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5-hydroxy-5-methoxy-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-hydroxy-5-methoxy-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-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate is COC(O)CCC(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1CC(OC)OC.

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

The InChIKey is QWCBBGTUQBPFQM-GPJFCIFZSA-N. The full InChI is InChI=1S/C25H41N3O9/c1-25(2,3)37-24(33)28-19(13-14-29)23(32)27-18(11-12-20(30)34-4)22(31)26-17-10-8-7-9-16(17)15-21(35-5)36-6/h7-10,18-21,29-30H,11-15H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)/t18?,19-,20?/m0/s1.

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

tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 1.29, 15 rotatable bonds, 5 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-hydroxy-5-methoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90201963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).