tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate

C33H44N4O8 — CID 90113918

About tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate

tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate (PubChem CID 90113918) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate
• PubChem CID: 90113918
• Molecular Formula: C33H44N4O8
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate
• SMILES: CCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCCC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H44N4O8/c1-5-42-32(41)45-37-19-17-36(18-20-37)31(40)26(15-16-29(38)44-33(2,3)4)35-30(39)28-22-25(43-24-13-9-10-14-24)21-27(34-28)23-11-7-6-8-12-23/h6-8,11-12,21-22,24,26H,5,9-10,13-20H2,1-4H3,(H,35,39)/t26-/m0/s1
• InChIKey: PPHSLPOQGKZDMK-SANMLTNESA-N
• XLogP: 4.52
• TPSA: 136.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate (CID 90113918) is tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate is CCOC(=O)ON1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCCC3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate?

The InChIKey is PPHSLPOQGKZDMK-SANMLTNESA-N. The full InChI is InChI=1S/C33H44N4O8/c1-5-42-32(41)45-37-19-17-36(18-20-37)31(40)26(15-16-29(38)44-33(2,3)4)35-30(39)28-22-25(43-24-13-9-10-14-24)21-27(34-28)23-11-7-6-8-12-23/h6-8,11-12,21-22,24,26H,5,9-10,13-20H2,1-4H3,(H,35,39)/t26-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate?

tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate has a molecular weight of 624.74 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate is sourced from PubChem (CID 90113918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).