[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C34H48FN6O10P — CID 169142851

IUPAC[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3C[C@@H](F)[C@@H](OC(=O)NC4(C)CC4)C3)nn2COC(O)CC(C)(C)c2c(C)cc(C)cc2OP(=O)(O)O)n(C)n1
InChIInChI=1S/C34H48FN6O10P/c1-19-10-20(2)30(27(11-19)51-52(45,46)47)33(3,4)16-29(42)49-18-41-28(36-31(43)25-14-22(17-48-7)38-40(25)6)15-24(39-41)21-12-23(35)26(13-21)50-32(44)37-34(5)8-9-34/h10-11,14-15,21,23,26,29,42H,8-9,12-13,16-18H2,1-7H3,(H,36,43)(H,37,44)(H2,45,46,47)/t21-,23+,26-,29?/m0/s1
InChIKeyPODMINMWPWTGPN-MHJDYYSASA-N
MW750.76 g/mol
LogP4.63
Rot. Bonds15

About [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 169142851) has the molecular formula C34H48FN6O10P and a molecular weight of 750.76 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID169142851
Molecular FormulaC34H48FN6O10P
Molecular Weight750.76 g/mol
Exact Mass750.32
IUPAC Name[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3C[C@@H](F)[C@@H](OC(=O)NC4(C)CC4)C3)nn2COC(O)CC(C)(C)c2c(C)cc(C)cc2OP(=O)(O)O)n(C)n1
InChIInChI=1S/C34H48FN6O10P/c1-19-10-20(2)30(27(11-19)51-52(45,46)47)33(3,4)16-29(42)49-18-41-28(36-31(43)25-14-22(17-48-7)38-40(25)6)15-24(39-41)21-12-23(35)26(13-21)50-32(44)37-34(5)8-9-34/h10-11,14-15,21,23,26,29,42H,8-9,12-13,16-18H2,1-7H3,(H,36,43)(H,37,44)(H2,45,46,47)/t21-,23+,26-,29?/m0/s1
InChIKeyPODMINMWPWTGPN-MHJDYYSASA-N
XLogP4.63
TPSA208.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate with MolForge

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Related Compounds

[3-[(1R,3R,4S)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]cyclopentyl]-5-[[1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
CID 170107002
[3-(3-fluoro-4-methylcyclopentyl)-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 169141788
[(1R,2R,4S)-2-fluoro-4-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169141951
[4-[1-(dihydroxyphosphanyloxymethyl)-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169140921
[(1R,3S)-3-[1-tert-butyl-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616458
[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 169143126
[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-3-[(2R,4R)-4-(propan-2-ylcarbamoyloxy)oxolan-2-yl]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
CID 170108244
[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142662
[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
CID 170107538
[5-[1-tert-butyl-5-[[1-methyl-3-(trifluoromethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-3-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164880112
[(1R,2S,4S)-2-fluoro-4-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142650
[(3S,5S)-5-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164879609

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 169142851) is [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is COCc1cc(C(=O)Nc2cc([C@H]3C[C@@H](F)[C@@H](OC(=O)NC4(C)CC4)C3)nn2COC(O)CC(C)(C)c2c(C)cc(C)cc2OP(=O)(O)O)n(C)n1.
What is the InChIKey of [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is PODMINMWPWTGPN-MHJDYYSASA-N. The full InChI is InChI=1S/C34H48FN6O10P/c1-19-10-20(2)30(27(11-19)51-52(45,46)47)33(3,4)16-29(42)49-18-41-28(36-31(43)25-14-22(17-48-7)38-40(25)6)15-24(39-41)21-12-23(35)26(13-21)50-32(44)37-34(5)8-9-34/h10-11,14-15,21,23,26,29,42H,8-9,12-13,16-18H2,1-7H3,(H,36,43)(H,37,44)(H2,45,46,47)/t21-,23+,26-,29?/m0/s1.
What are the key properties of [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 750.76 g/mol, XLogP of 4.63, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-4-[1-[[3-(2,4-dimethyl-6-phosphonooxyphenyl)-1-hydroxy-3-methylbutoxy]methyl]-5-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]pyrazol-3-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 169142851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).