2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid

C35H44F4N4O4 — CID 170757725

IUPAC2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid
SMILESCN1CC2(C1)CN(C(=O)C(/C=N/C/C1=C/C/C(F)=C\C(F)CC1)=C/N)C[C@H]2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C35H44F4N4O4/c1-42-20-34(21-42)22-43(32(44)26(14-40)16-41-15-23-5-7-28(36)13-29(37)8-6-23)17-27(34)19-47-18-25-3-2-4-30(31(25)33(45)46)24-9-11-35(38,39)12-10-24/h2-5,13-14,16,24,27,29H,6-12,15,17-22,40H2,1H3,(H,45,46)/b23-5+,26-14+,28-13+,41-16+/t27-,29?/m0/s1
InChIKeyGVBMDTBWJXVJNH-TUOUYDCJSA-N
MW660.75 g/mol
LogP5.80
Rot. Bonds10

About 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid

2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid (PubChem CID 170757725) has the molecular formula C35H44F4N4O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid.

Molecular Properties

Compound Name2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid
PubChem CID170757725
Molecular FormulaC35H44F4N4O4
Molecular Weight660.75 g/mol
Exact Mass660.33
IUPAC Name2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid
SMILESCN1CC2(C1)CN(C(=O)C(/C=N/C/C1=C/C/C(F)=C\C(F)CC1)=C/N)C[C@H]2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C35H44F4N4O4/c1-42-20-34(21-42)22-43(32(44)26(14-40)16-41-15-23-5-7-28(36)13-29(37)8-6-23)17-27(34)19-47-18-25-3-2-4-30(31(25)33(45)46)24-9-11-35(38,39)12-10-24/h2-5,13-14,16,24,27,29H,6-12,15,17-22,40H2,1H3,(H,45,46)/b23-5+,26-14+,28-13+,41-16+/t27-,29?/m0/s1
InChIKeyGVBMDTBWJXVJNH-TUOUYDCJSA-N
XLogP5.80
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic 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 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid?
The IUPAC name of 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid (CID 170757725) is 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid.
What is the SMILES notation for 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid?
The canonical SMILES for 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid is CN1CC2(C1)CN(C(=O)C(/C=N/C/C1=C/C/C(F)=C\C(F)CC1)=C/N)C[C@H]2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid?
The InChIKey is GVBMDTBWJXVJNH-TUOUYDCJSA-N. The full InChI is InChI=1S/C35H44F4N4O4/c1-42-20-34(21-42)22-43(32(44)26(14-40)16-41-15-23-5-7-28(36)13-29(37)8-6-23)17-27(34)19-47-18-25-3-2-4-30(31(25)33(45)46)24-9-11-35(38,39)12-10-24/h2-5,13-14,16,24,27,29H,6-12,15,17-22,40H2,1H3,(H,45,46)/b23-5+,26-14+,28-13+,41-16+/t27-,29?/m0/s1.
What are the key properties of 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid?
2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid has a molecular weight of 660.75 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S)-6-[(E)-3-amino-2-[[(1E,4E)-4,6-difluorocycloocta-1,4-dien-1-yl]methyliminomethyl]prop-2-enoyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)benzoic acid is sourced from PubChem (CID 170757725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).