[N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate

C33H42F2N8O9 — CID 123286878

IUPAC[N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate
SMILESCCCOC(=O)N=C(N)c1ccc(NC(c2cc(OC)cc(OCCO)c2F)C(N)N=C(Nc2ncccn2)OCOC(=O)OC(C)(C)CF)cc1
InChIInChI=1S/C33H42F2N8O9/c1-5-14-49-31(45)42-27(36)20-7-9-21(10-8-20)40-26(23-16-22(47-4)17-24(25(23)35)48-15-13-44)28(37)41-30(43-29-38-11-6-12-39-29)50-19-51-32(46)52-33(2,3)18-34/h6-12,16-17,26,28,40,44H,5,13-15,18-19,37H2,1-4H3,(H2,36,42,45)(H,38,39,41,43)
InChIKeyLOYHERNDPYPGOE-UHFFFAOYSA-N
MW732.74 g/mol
LogP4.03
Rot. Bonds17

About [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate

[N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate (PubChem CID 123286878) has the molecular formula C33H42F2N8O9 and a molecular weight of 732.74 g/mol. Its IUPAC name is [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Name[N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate
PubChem CID123286878
Molecular FormulaC33H42F2N8O9
Molecular Weight732.74 g/mol
Exact Mass732.30
IUPAC Name[N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate
SMILESCCCOC(=O)N=C(N)c1ccc(NC(c2cc(OC)cc(OCCO)c2F)C(N)N=C(Nc2ncccn2)OCOC(=O)OC(C)(C)CF)cc1
InChIInChI=1S/C33H42F2N8O9/c1-5-14-49-31(45)42-27(36)20-7-9-21(10-8-20)40-26(23-16-22(47-4)17-24(25(23)35)48-15-13-44)28(37)41-30(43-29-38-11-6-12-39-29)50-19-51-32(46)52-33(2,3)18-34/h6-12,16-17,26,28,40,44H,5,13-15,18-19,37H2,1-4H3,(H2,36,42,45)(H,38,39,41,43)
InChIKeyLOYHERNDPYPGOE-UHFFFAOYSA-N
XLogP4.03
TPSA236.35 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.74
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[5-[(R)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate
CID 86677424
2-[3-[(R)-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]anilino]-[5-[(1-fluoro-2-methylpropan-2-yl)oxycarbonyloxymethoxy]-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-2-fluoro-5-methoxyphenoxy]ethyl acetate
CID 54670755
2,2-dimethylpropyl N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]carbamate
CID 67470504
[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate
CID 67470533
N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide
CID 67470606
2-[2-fluoro-5-methoxy-3-[(R)-[4-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]anilino]-[5-(propan-2-yloxycarbonyloxymethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]phenoxy]ethyl acetate
CID 54670850
(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
CID 22871022
[5-[(R)-[3-(2-acetyloxyethoxy)-2-fluoro-5-methoxyphenyl]-[4-[(Z)-N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 3-methoxy-2,2-dimethylpropanoate
CID 54670011
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
CID 15967044
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005

Frequently Asked Questions

What is the IUPAC name of [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate (CID 123286878) is [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate is CCCOC(=O)N=C(N)c1ccc(NC(c2cc(OC)cc(OCCO)c2F)C(N)N=C(Nc2ncccn2)OCOC(=O)OC(C)(C)CF)cc1.
What is the InChIKey of [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is LOYHERNDPYPGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N8O9/c1-5-14-49-31(45)42-27(36)20-7-9-21(10-8-20)40-26(23-16-22(47-4)17-24(25(23)35)48-15-13-44)28(37)41-30(43-29-38-11-6-12-39-29)50-19-51-32(46)52-33(2,3)18-34/h6-12,16-17,26,28,40,44H,5,13-15,18-19,37H2,1-4H3,(H2,36,42,45)(H,38,39,41,43).
What are the key properties of [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate?
[N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 732.74 g/mol, XLogP of 4.03, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[1-amino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-2-[4-(N'-propoxycarbonylcarbamimidoyl)anilino]ethyl]-N-pyrimidin-2-ylcarbamimidoyl]oxymethyl (1-fluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 123286878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).