methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

C35H36F4N2O5 — CID 159577495

IUPACmethyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CNCC2(CCCC(=O)C2)O1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C35H36F4N2O5/c1-45-34(44)41-33(32(21-7-9-24(36)10-8-21)23-14-25(37)17-26(38)15-23)31(43)16-22-4-2-6-30(39)29(22)12-11-28-19-40-20-35(46-28)13-3-5-27(42)18-35/h2,4,6-10,14-15,17,28,32-33,40H,3,5,11-13,16,18-20H2,1H3,(H,41,44)/t28-,32?,33-,35?/m1/s1
InChIKeyMIOZQYVWBGOCEA-QSWGXWPASA-N
MW640.67 g/mol
LogP5.71
Rot. Bonds10

About methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 159577495) has the molecular formula C35H36F4N2O5 and a molecular weight of 640.67 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
PubChem CID159577495
Molecular FormulaC35H36F4N2O5
Molecular Weight640.67 g/mol
Exact Mass640.26
IUPAC Namemethyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CNCC2(CCCC(=O)C2)O1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C35H36F4N2O5/c1-45-34(44)41-33(32(21-7-9-24(36)10-8-21)23-14-25(37)17-26(38)15-23)31(43)16-22-4-2-6-30(39)29(22)12-11-28-19-40-20-35(46-28)13-3-5-27(42)18-35/h2,4,6-10,14-15,17,28,32-33,40H,3,5,11-13,16,18-20H2,1H3,(H,41,44)/t28-,32?,33-,35?/m1/s1
InChIKeyMIOZQYVWBGOCEA-QSWGXWPASA-N
XLogP5.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(1S,2S)-4-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 149412737
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 161131173
[1-[2-[2-[(2R)-9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 139384900
(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide
CID 130274304
[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 161164726
(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide
CID 130274501
methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
CID 158951885
tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 159039488
methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
CID 159434372
methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate
CID 146819365
(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
CID 146748569
(2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
CID 118363001

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (CID 159577495) is methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CNCC2(CCCC(=O)C2)O1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is MIOZQYVWBGOCEA-QSWGXWPASA-N. The full InChI is InChI=1S/C35H36F4N2O5/c1-45-34(44)41-33(32(21-7-9-24(36)10-8-21)23-14-25(37)17-26(38)15-23)31(43)16-22-4-2-6-30(39)29(22)12-11-28-19-40-20-35(46-28)13-3-5-27(42)18-35/h2,4,6-10,14-15,17,28,32-33,40H,3,5,11-13,16,18-20H2,1H3,(H,41,44)/t28-,32?,33-,35?/m1/s1.
What are the key properties of methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 640.67 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2R)-10-oxo-1-oxa-4-azaspiro[5.5]undecan-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159577495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).