[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid

C24H30FN5O4S — CID 126572923

IUPAC[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
SMILESCc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)O)C(C)(C)S4(O)NCC[C@@H]34)c2)c(C)c1
InChIInChI=1S/C24H30FN5O4S/c1-13-10-14(2)19(26-12-13)20(31)28-15-6-7-17(25)16(11-15)24(5)18-8-9-27-35(18,34)23(3,4)21(30-24)29-22(32)33/h6-7,10-12,18,27,34H,8-9H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t18-,24+/m0/s1
InChIKeyGUKKIUBJYOWCIX-MHECFPHRSA-N
MW503.60 g/mol
LogP4.32
Rot. Bonds3

About [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid

[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid (PubChem CID 126572923) has the molecular formula C24H30FN5O4S and a molecular weight of 503.60 g/mol. Its IUPAC name is [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
PubChem CID126572923
Molecular FormulaC24H30FN5O4S
Molecular Weight503.60 g/mol
Exact Mass503.20
IUPAC Name[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
SMILESCc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)O)C(C)(C)S4(O)NCC[C@@H]34)c2)c(C)c1
InChIInChI=1S/C24H30FN5O4S/c1-13-10-14(2)19(26-12-13)20(31)28-15-6-7-17(25)16(11-15)24(5)18-8-9-27-35(18,34)23(3,4)21(30-24)29-22(32)33/h6-7,10-12,18,27,34H,8-9H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t18-,24+/m0/s1
InChIKeyGUKKIUBJYOWCIX-MHECFPHRSA-N
XLogP4.32
TPSA135.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid with MolForge

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Related Compounds

[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 126572917
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943
[(6R,7R)-4,4-difluoro-7-[3-fluoro-6-[(5-fluoro-3-methylpyridine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
CID 121268133
[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 121268019
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121268091
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 126583823
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118440913
N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
CID 123741688
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-2-methylpyrimidine-5-carboxamide
CID 163985065
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
The IUPAC name of [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid (CID 126572923) is [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid.
What is the SMILES notation for [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
The canonical SMILES for [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid is Cc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)O)C(C)(C)S4(O)NCC[C@@H]34)c2)c(C)c1.
What is the InChIKey of [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
The InChIKey is GUKKIUBJYOWCIX-MHECFPHRSA-N. The full InChI is InChI=1S/C24H30FN5O4S/c1-13-10-14(2)19(26-12-13)20(31)28-15-6-7-17(25)16(11-15)24(5)18-8-9-27-35(18,34)23(3,4)21(30-24)29-22(32)33/h6-7,10-12,18,27,34H,8-9H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t18-,24+/m0/s1.
What are the key properties of [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid?
[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid has a molecular weight of 503.60 g/mol, XLogP of 4.32, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid is sourced from PubChem (CID 126572923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).