tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate

C32H41N5O8 — CID 67999595

About tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate (PubChem CID 67999595) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
• PubChem CID: 67999595
• Molecular Formula: C32H41N5O8
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.30
• IUPAC Name: tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C#CC(C)(C)O)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H41N5O8/c1-7-43-30(41)45-37-19-17-36(18-20-37)29(40)24(13-14-26(38)44-31(2,3)4)35-28(39)25-21-23(15-16-32(5,6)42)33-27(34-25)22-11-9-8-10-12-22/h8-12,21,24,42H,7,13-14,17-20H2,1-6H3,(H,35,39)/t24-/m0/s1
• InChIKey: HWJMADAGYZZUGB-DEOSSOPVSA-N
• XLogP: 2.72
• TPSA: 160.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate (CID 67999595) is tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate is CCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C#CC(C)(C)O)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?

The InChIKey is HWJMADAGYZZUGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H41N5O8/c1-7-43-30(41)45-37-19-17-36(18-20-37)29(40)24(13-14-26(38)44-31(2,3)4)35-28(39)25-21-23(15-16-32(5,6)42)33-27(34-25)22-11-9-8-10-12-22/h8-12,21,24,42H,7,13-14,17-20H2,1-6H3,(H,35,39)/t24-/m0/s1.

What are the key properties of tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate has a molecular weight of 623.71 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 67999595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).