ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate

C26H42N4O6S2 — CID 86585054

About ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 86585054) has the molecular formula C26H42N4O6S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
• PubChem CID: 86585054
• Molecular Formula: C26H42N4O6S2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.25
• IUPAC Name: ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](SS[C@H]3CN[C@H](C(=O)N4CCC(C(=O)OCC)CC4)C3)CN2)CC1
• InChI: InChI=1S/C26H42N4O6S2/c1-3-35-25(33)17-5-9-29(10-6-17)23(31)21-13-19(15-27-21)37-38-20-14-22(28-16-20)24(32)30-11-7-18(8-12-30)26(34)36-4-2/h17-22,27-28H,3-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
• InChIKey: RQJISGVJAIHBNI-CZYKHXBRSA-N
• XLogP: 1.43
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate (CID 86585054) is ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](SS[C@H]3CN[C@H](C(=O)N4CCC(C(=O)OCC)CC4)C3)CN2)CC1.

What is the InChIKey of ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate?

The InChIKey is RQJISGVJAIHBNI-CZYKHXBRSA-N. The full InChI is InChI=1S/C26H42N4O6S2/c1-3-35-25(33)17-5-9-29(10-6-17)23(31)21-13-19(15-27-21)37-38-20-14-22(28-16-20)24(32)30-11-7-18(8-12-30)26(34)36-4-2/h17-22,27-28H,3-16H2,1-2H3/t19-,20-,21+,22+/m1/s1.

What are the key properties of ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate?

ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 570.78 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 86585054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).