(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol

C42H69N3S3 — CID 134203211

IUPAC(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol
SMILESCC(C)[C@H]1CN(C2CC(C[C@@H](C)C3CCN(C4CCC4)C[C@@H]3S)C2)CC[C@@H]1C(C)(C)C1CC(N2CCC(c3ccccc3)[C@@H](SS)C2)C1
InChIInChI=1S/C42H69N3S3/c1-28(2)38-25-43(34-21-30(22-34)20-29(3)36-14-17-44(26-40(36)46)33-12-9-13-33)19-16-39(38)42(4,5)32-23-35(24-32)45-18-15-37(41(27-45)48-47)31-10-7-6-8-11-31/h6-8,10-11,28-30,32-41,46-47H,9,12-27H2,1-5H3/t29-,30?,32?,34?,35?,36?,37?,38-,39+,40+,41+/m1/s1
InChIKeyYIEUDWUYIHQPBU-XSGGJJGDSA-N
MW712.24 g/mol
LogP9.80
Rot. Bonds11

About (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol

(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol (PubChem CID 134203211) has the molecular formula C42H69N3S3 and a molecular weight of 712.24 g/mol. Its IUPAC name is (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol.

Molecular Properties

Compound Name(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol
PubChem CID134203211
Molecular FormulaC42H69N3S3
Molecular Weight712.24 g/mol
Exact Mass711.47
IUPAC Name(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol
SMILESCC(C)[C@H]1CN(C2CC(C[C@@H](C)C3CCN(C4CCC4)C[C@@H]3S)C2)CC[C@@H]1C(C)(C)C1CC(N2CCC(c3ccccc3)[C@@H](SS)C2)C1
InChIInChI=1S/C42H69N3S3/c1-28(2)38-25-43(34-21-30(22-34)20-29(3)36-14-17-44(26-40(36)46)33-12-9-13-33)19-16-39(38)42(4,5)32-23-35(24-32)45-18-15-37(41(27-45)48-47)31-10-7-6-8-11-31/h6-8,10-11,28-30,32-41,46-47H,9,12-27H2,1-5H3/t29-,30?,32?,34?,35?,36?,37?,38-,39+,40+,41+/m1/s1
InChIKeyYIEUDWUYIHQPBU-XSGGJJGDSA-N
XLogP9.80
TPSA9.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.24
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol 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 (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol?
The IUPAC name of (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol (CID 134203211) is (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol.
What is the SMILES notation for (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol?
The canonical SMILES for (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol is CC(C)[C@H]1CN(C2CC(C[C@@H](C)C3CCN(C4CCC4)C[C@@H]3S)C2)CC[C@@H]1C(C)(C)C1CC(N2CCC(c3ccccc3)[C@@H](SS)C2)C1.
What is the InChIKey of (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol?
The InChIKey is YIEUDWUYIHQPBU-XSGGJJGDSA-N. The full InChI is InChI=1S/C42H69N3S3/c1-28(2)38-25-43(34-21-30(22-34)20-29(3)36-14-17-44(26-40(36)46)33-12-9-13-33)19-16-39(38)42(4,5)32-23-35(24-32)45-18-15-37(41(27-45)48-47)31-10-7-6-8-11-31/h6-8,10-11,28-30,32-41,46-47H,9,12-27H2,1-5H3/t29-,30?,32?,34?,35?,36?,37?,38-,39+,40+,41+/m1/s1.
What are the key properties of (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol?
(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol has a molecular weight of 712.24 g/mol, XLogP of 9.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol is sourced from PubChem (CID 134203211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).