(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C36H53F2N5O11 — CID 170616068

IUPAC(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](CCN2CCOC[C@@]23CCN(C(=O)NC2CCC(F)(F)CC2)C3)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C36H53F2N5O11/c1-20-14-23(15-21(2)28(20)47)31(49)39-17-26(46)29(48)30-27(40-22(3)44)25(45)16-35(54-30,32(50)51)9-11-43-12-13-53-19-34(43)8-10-42(18-34)33(52)41-24-4-6-36(37,38)7-5-24/h14-15,24-27,29-30,45-48H,4-13,16-19H2,1-3H3,(H,39,49)(H,40,44)(H,41,52)(H,50,51)/t25-,26+,27+,29+,30+,34-,35+/m0/s1
InChIKeyXOYVFFANRIQSDV-PWAQBGPHSA-N
MW769.84 g/mol
LogP0.39
Rot. Bonds11

About (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 170616068) has the molecular formula C36H53F2N5O11 and a molecular weight of 769.84 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
PubChem CID170616068
Molecular FormulaC36H53F2N5O11
Molecular Weight769.84 g/mol
Exact Mass769.37
IUPAC Name(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](CCN2CCOC[C@@]23CCN(C(=O)NC2CCC(F)(F)CC2)C3)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C36H53F2N5O11/c1-20-14-23(15-21(2)28(20)47)31(49)39-17-26(46)29(48)30-27(40-22(3)44)25(45)16-35(54-30,32(50)51)9-11-43-12-13-53-19-34(43)8-10-42(18-34)33(52)41-24-4-6-36(37,38)7-5-24/h14-15,24-27,29-30,45-48H,4-13,16-19H2,1-3H3,(H,39,49)(H,40,44)(H,41,52)(H,50,51)/t25-,26+,27+,29+,30+,34-,35+/m0/s1
InChIKeyXOYVFFANRIQSDV-PWAQBGPHSA-N
XLogP0.39
TPSA230.46 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.84
LogP ≤ 50.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 170616068) is (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](CCN2CCOC[C@@]23CCN(C(=O)NC2CCC(F)(F)CC2)C3)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is XOYVFFANRIQSDV-PWAQBGPHSA-N. The full InChI is InChI=1S/C36H53F2N5O11/c1-20-14-23(15-21(2)28(20)47)31(49)39-17-26(46)29(48)30-27(40-22(3)44)25(45)16-35(54-30,32(50)51)9-11-43-12-13-53-19-34(43)8-10-42(18-34)33(52)41-24-4-6-36(37,38)7-5-24/h14-15,24-27,29-30,45-48H,4-13,16-19H2,1-3H3,(H,39,49)(H,40,44)(H,41,52)(H,50,51)/t25-,26+,27+,29+,30+,34-,35+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 769.84 g/mol, XLogP of 0.39, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-[(4,4-difluorocyclohexyl)carbamoyl]-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170616068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).