N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide

C29H34F3N3O5 — CID 163822740

IUPACN-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NC(Cc1cccc(F)c1)[C@H](O)C(=O)N1CC(F)(F)C2(C)C1C(=O)N2CC(C)(C)C
InChIInChI=1S/C29H34F3N3O5/c1-16-19(10-7-11-21(16)36)24(38)33-20(13-17-8-6-9-18(30)12-17)22(37)25(39)34-15-29(31,32)28(5)23(34)26(40)35(28)14-27(2,3)4/h6-12,20,22-23,36-37H,13-15H2,1-5H3,(H,33,38)/t20?,22-,23?,28?/m0/s1
InChIKeyNWUNYDDPNUTNHA-GQLQAIIBSA-N
MW561.60 g/mol
LogP3.03
Rot. Bonds7

About N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 163822740) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide
PubChem CID163822740
Molecular FormulaC29H34F3N3O5
Molecular Weight561.60 g/mol
Exact Mass561.25
IUPAC NameN-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)NC(Cc1cccc(F)c1)[C@H](O)C(=O)N1CC(F)(F)C2(C)C1C(=O)N2CC(C)(C)C
InChIInChI=1S/C29H34F3N3O5/c1-16-19(10-7-11-21(16)36)24(38)33-20(13-17-8-6-9-18(30)12-17)22(37)25(39)34-15-29(31,32)28(5)23(34)26(40)35(28)14-27(2,3)4/h6-12,20,22-23,36-37H,13-15H2,1-5H3,(H,33,38)/t20?,22-,23?,28?/m0/s1
InChIKeyNWUNYDDPNUTNHA-GQLQAIIBSA-N
XLogP3.03
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide with MolForge

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Related Compounds

JE-2147
CID 446837
(4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxyphenyl)formamido]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 473028
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 469327
Ahpba 34
CID 469343
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(4-methylphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 475179
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(3-methylphenyl)butanoyl]pyrrolidine-2-carboxamide
CID 475180
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(4-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475182
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475183
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(2-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475184
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,4-difluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475185
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475186
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxamide
CID 475188

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 163822740) is N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)NC(Cc1cccc(F)c1)[C@H](O)C(=O)N1CC(F)(F)C2(C)C1C(=O)N2CC(C)(C)C.
What is the InChIKey of N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide?
The InChIKey is NWUNYDDPNUTNHA-GQLQAIIBSA-N. The full InChI is InChI=1S/C29H34F3N3O5/c1-16-19(10-7-11-21(16)36)24(38)33-20(13-17-8-6-9-18(30)12-17)22(37)25(39)34-15-29(31,32)28(5)23(34)26(40)35(28)14-27(2,3)4/h6-12,20,22-23,36-37H,13-15H2,1-5H3,(H,33,38)/t20?,22-,23?,28?/m0/s1.
What are the key properties of N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide?
N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 561.60 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[6-(2,2-dimethylpropyl)-4,4-difluoro-5-methyl-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 163822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).