9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate

C44H43F3N4O5S — CID 126673470

IUPAC9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate
SMILESCOc1ccc(N(C)C(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(/Nc2ccc(F)cc2)SCc2c(F)cccc2F)cc1OC
InChIInChI=1S/C44H43F3N4O5S/c1-51(30-22-23-40(54-2)41(25-30)55-3)42(52)39(50-43(49-29-20-18-28(45)19-21-29)57-27-36-37(46)15-10-16-38(36)47)17-8-9-24-48-44(53)56-26-35-33-13-6-4-11-31(33)32-12-5-7-14-34(32)35/h4-7,10-16,18-23,25,35,39H,8-9,17,24,26-27H2,1-3H3,(H,48,53)(H,49,50)/t39-/m0/s1
InChIKeyXXGSBNVZSIASJK-KDXMTYKHSA-N
MW796.91 g/mol
LogP9.56
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate

9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate (PubChem CID 126673470) has the molecular formula C44H43F3N4O5S and a molecular weight of 796.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate
PubChem CID126673470
Molecular FormulaC44H43F3N4O5S
Molecular Weight796.91 g/mol
Exact Mass796.29
IUPAC Name9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate
SMILESCOc1ccc(N(C)C(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(/Nc2ccc(F)cc2)SCc2c(F)cccc2F)cc1OC
InChIInChI=1S/C44H43F3N4O5S/c1-51(30-22-23-40(54-2)41(25-30)55-3)42(52)39(50-43(49-29-20-18-28(45)19-21-29)57-27-36-37(46)15-10-16-38(36)47)17-8-9-24-48-44(53)56-26-35-33-13-6-4-11-31(33)32-12-5-7-14-34(32)35/h4-7,10-16,18-23,25,35,39H,8-9,17,24,26-27H2,1-3H3,(H,48,53)(H,49,50)/t39-/m0/s1
InChIKeyXXGSBNVZSIASJK-KDXMTYKHSA-N
XLogP9.56
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.91
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate with MolForge

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Related Compounds

methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-6-methoxyphenyl)but-3-enyl]carbamate
CID 170492121
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
CID 67477354
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate (CID 126673470) is 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate is COc1ccc(N(C)C(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)/N=C(/Nc2ccc(F)cc2)SCc2c(F)cccc2F)cc1OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate?
The InChIKey is XXGSBNVZSIASJK-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H43F3N4O5S/c1-51(30-22-23-40(54-2)41(25-30)55-3)42(52)39(50-43(49-29-20-18-28(45)19-21-29)57-27-36-37(46)15-10-16-38(36)47)17-8-9-24-48-44(53)56-26-35-33-13-6-4-11-31(33)32-12-5-7-14-34(32)35/h4-7,10-16,18-23,25,35,39H,8-9,17,24,26-27H2,1-3H3,(H,48,53)(H,49,50)/t39-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate?
9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate has a molecular weight of 796.91 g/mol, XLogP of 9.56, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate is sourced from PubChem (CID 126673470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).