trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C30H33FN2O6S — CID 156596063

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C30H33FN2O6S/c1-18-11-23(39-17-30(36)7-9-40(37,38)10-8-30)12-19(2)28(18)20-3-5-26(31)21(13-20)15-32-22-4-6-27(33-16-22)24-14-25(24)29(34)35/h3-6,11-13,16,24-25,32,36H,7-10,14-15,17H2,1-2H3,(H,34,35)/t24-,25-/m0/s1
InChIKeyMBFFVCVBTCBTRY-DQEYMECFSA-N
MW568.67 g/mol
LogP4.62
Rot. Bonds9

About trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596063) has the molecular formula C30H33FN2O6S and a molecular weight of 568.67 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596063
Molecular FormulaC30H33FN2O6S
Molecular Weight568.67 g/mol
Exact Mass568.20
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C30H33FN2O6S/c1-18-11-23(39-17-30(36)7-9-40(37,38)10-8-30)12-19(2)28(18)20-3-5-26(31)21(13-20)15-32-22-4-6-27(33-16-22)24-14-25(24)29(34)35/h3-6,11-13,16,24-25,32,36H,7-10,14-15,17H2,1-2H3,(H,34,35)/t24-,25-/m0/s1
InChIKeyMBFFVCVBTCBTRY-DQEYMECFSA-N
XLogP4.62
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596038
trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596030
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596041
trans-ethyl (1S,2S)-2-[2-fluoro-4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118629922
trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 142357571
4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one
CID 59434123
ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate
CID 142404959
trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 158081193
trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 86271962
trans-(1S,2S)-2-[5-[[5-(2,6-dichlorophenyl)-2-fluorophenyl]methoxy]pyrazin-2-yl]cyclopropane-1-carboxylic acid
CID 146451758
trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
CID 142404976
2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23157271

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596063) is trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is MBFFVCVBTCBTRY-DQEYMECFSA-N. The full InChI is InChI=1S/C30H33FN2O6S/c1-18-11-23(39-17-30(36)7-9-40(37,38)10-8-30)12-19(2)28(18)20-3-5-26(31)21(13-20)15-32-22-4-6-27(33-16-22)24-14-25(24)29(34)35/h3-6,11-13,16,24-25,32,36H,7-10,14-15,17H2,1-2H3,(H,34,35)/t24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 568.67 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).