[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C31H55N3O12PS- — CID 172541578

IUPAC[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(CCOCCOCCOCCOCCNC(=O)OC1CC/C=C\CCC1)NCCCCCC(=O)N1C[C@H](O)C[C@H]1COP([O-])(O)=S
InChIInChI=1S/C31H56N3O12PS/c35-27-23-26(25-45-47(39,40)48)34(24-27)30(37)11-7-4-8-13-32-29(36)12-15-41-17-19-43-21-22-44-20-18-42-16-14-33-31(38)46-28-9-5-2-1-3-6-10-28/h1-2,26-28,35H,3-25H2,(H,32,36)(H,33,38)(H2,39,40,48)/p-1/b2-1-/t26-,27+,28?/m0/s1
InChIKeyCFOHRJQIJQDWGD-ZDXFYQJWSA-M
MW724.83 g/mol
LogP1.29
Rot. Bonds25

About [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 172541578) has the molecular formula C31H55N3O12PS- and a molecular weight of 724.83 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID172541578
Molecular FormulaC31H55N3O12PS-
Molecular Weight724.83 g/mol
Exact Mass724.32
IUPAC Name[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESO=C(CCOCCOCCOCCOCCNC(=O)OC1CC/C=C\CCC1)NCCCCCC(=O)N1C[C@H](O)C[C@H]1COP([O-])(O)=S
InChIInChI=1S/C31H56N3O12PS/c35-27-23-26(25-45-47(39,40)48)34(24-27)30(37)11-7-4-8-13-32-29(36)12-15-41-17-19-43-21-22-44-20-18-42-16-14-33-31(38)46-28-9-5-2-1-3-6-10-28/h1-2,26-28,35H,3-25H2,(H,32,36)(H,33,38)(H2,39,40,48)/p-1/b2-1-/t26-,27+,28?/m0/s1
InChIKeyCFOHRJQIJQDWGD-ZDXFYQJWSA-M
XLogP1.29
TPSA197.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate 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 [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 172541578) is [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is O=C(CCOCCOCCOCCOCCNC(=O)OC1CC/C=C\CCC1)NCCCCCC(=O)N1C[C@H](O)C[C@H]1COP([O-])(O)=S.
What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is CFOHRJQIJQDWGD-ZDXFYQJWSA-M. The full InChI is InChI=1S/C31H56N3O12PS/c35-27-23-26(25-45-47(39,40)48)34(24-27)30(37)11-7-4-8-13-32-29(36)12-15-41-17-19-43-21-22-44-20-18-42-16-14-33-31(38)46-28-9-5-2-1-3-6-10-28/h1-2,26-28,35H,3-25H2,(H,32,36)(H,33,38)(H2,39,40,48)/p-1/b2-1-/t26-,27+,28?/m0/s1.
What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 724.83 g/mol, XLogP of 1.29, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-[[6-[(2S,4R)-4-hydroxy-2-[[hydroxy(oxido)phosphinothioyl]oxymethyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 172541578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).