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

C24H38N4O6S2 — CID 90989206

IUPAC1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](SS[C@H]3CN[C@H](C(=O)N4CCC(C(=O)O)CC4)C3)CN2)CC1
InChIInChI=1S/C24H38N4O6S2/c1-2-34-24(33)16-5-9-28(10-6-16)22(30)20-12-18(14-26-20)36-35-17-11-19(25-13-17)21(29)27-7-3-15(4-8-27)23(31)32/h15-20,25-26H,2-14H2,1H3,(H,31,32)/t17-,18-,19+,20+/m1/s1
InChIKeyUPHAHRWKJQEJSW-ZRNYENFQSA-N
MW542.72 g/mol
LogP0.95
Rot. Bonds8

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

1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 90989206) has the molecular formula C24H38N4O6S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID90989206
Molecular FormulaC24H38N4O6S2
Molecular Weight542.72 g/mol
Exact Mass542.22
IUPAC Name1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](SS[C@H]3CN[C@H](C(=O)N4CCC(C(=O)O)CC4)C3)CN2)CC1
InChIInChI=1S/C24H38N4O6S2/c1-2-34-24(33)16-5-9-28(10-6-16)22(30)20-12-18(14-26-20)36-35-17-11-19(25-13-17)21(29)27-7-3-15(4-8-27)23(31)32/h15-20,25-26H,2-14H2,1H3,(H,31,32)/t17-,18-,19+,20+/m1/s1
InChIKeyUPHAHRWKJQEJSW-ZRNYENFQSA-N
XLogP0.95
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid (CID 90989206) is 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](SS[C@H]3CN[C@H](C(=O)N4CCC(C(=O)O)CC4)C3)CN2)CC1.
What is the InChIKey of 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is UPHAHRWKJQEJSW-ZRNYENFQSA-N. The full InChI is InChI=1S/C24H38N4O6S2/c1-2-34-24(33)16-5-9-28(10-6-16)22(30)20-12-18(14-26-20)36-35-17-11-19(25-13-17)21(29)27-7-3-15(4-8-27)23(31)32/h15-20,25-26H,2-14H2,1H3,(H,31,32)/t17-,18-,19+,20+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 542.72 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-[[(3R,5S)-5-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90989206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).