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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal

C44H66F5N5O5 — CID 170757723

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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal
SMILESCC.CC.CN(F)C(C)(C)C=O.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
InChIInChI=1S/C35H44F4N4O4.C5H10FNO.2C2H6/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;1-5(2,4-8)7(3)6;2*1-2/h2-5,13-14,16,24,27,29H,6-12,15,17-22,40H2,1H3,(H,45,46);4H,1-3H3;2*1-2H3/b23-5+,26-14+,28-13+,41-16+;;;/t27-,29?;;;/m0.../s1
InChIKeyOPWJZALPVNGCDA-VTXYUCQGSA-N
MW840.03 g/mol
LogP8.63
Rot. Bonds12

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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal

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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal (PubChem CID 170757723) has the molecular formula C44H66F5N5O5 and a molecular weight of 840.03 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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal.

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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal
PubChem CID170757723
Molecular FormulaC44H66F5N5O5
Molecular Weight840.03 g/mol
Exact Mass839.50
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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal
SMILESCC.CC.CN(F)C(C)(C)C=O.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
InChIInChI=1S/C35H44F4N4O4.C5H10FNO.2C2H6/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;1-5(2,4-8)7(3)6;2*1-2/h2-5,13-14,16,24,27,29H,6-12,15,17-22,40H2,1H3,(H,45,46);4H,1-3H3;2*1-2H3/b23-5+,26-14+,28-13+,41-16+;;;/t27-,29?;;;/m0.../s1
InChIKeyOPWJZALPVNGCDA-VTXYUCQGSA-N
XLogP8.63
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.03
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal with MolForge

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Related Compounds

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
2-[[[(E)-3-amino-2-[(5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-5-[[2-(trifluoromethyl)-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]prop-2-enylidene]amino]methyl]benzoic acid
CID 178458200

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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal?
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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal (CID 170757723) 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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal.
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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal?
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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal is CC.CC.CN(F)C(C)(C)C=O.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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal?
The InChIKey is OPWJZALPVNGCDA-VTXYUCQGSA-N. The full InChI is InChI=1S/C35H44F4N4O4.C5H10FNO.2C2H6/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;1-5(2,4-8)7(3)6;2*1-2/h2-5,13-14,16,24,27,29H,6-12,15,17-22,40H2,1H3,(H,45,46);4H,1-3H3;2*1-2H3/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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal?
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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal has a molecular weight of 840.03 g/mol, XLogP of 8.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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;ethane;2-[fluoro(methyl)amino]-2-methylpropanal is sourced from PubChem (CID 170757723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).