(2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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

C43H60N4O11 — CID 177292772

About (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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-(2-cyclohexyl-2-phenylacetyl)-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 177292772) has the molecular formula C43H60N4O11 and a molecular weight of 808.97 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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-(2-cyclohexyl-2-phenylacetyl)-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: 177292772
• Molecular Formula: C43H60N4O11
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.43
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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
• SMILES: 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)C(c2ccccc2)C2CCCCC2)C3)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C43H60N4O11/c1-26-20-31(21-27(2)36(26)51)39(53)44-23-33(50)37(52)38-35(45-28(3)48)32(49)22-43(58-38,41(55)56)15-17-47-18-19-57-25-42(47)14-16-46(24-42)40(54)34(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4,6-7,10-11,20-21,30,32-35,37-38,49-52H,5,8-9,12-19,22-25H2,1-3H3,(H,44,53)(H,45,48)(H,55,56)/t32-,33+,34?,35+,37+,38+,42-,43+/m0/s1
• InChIKey: FUPGXZZQILERJY-GUWUDMIXSA-N
• XLogP: 2.00
• TPSA: 218.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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-(2-cyclohexyl-2-phenylacetyl)-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 177292772) is (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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-(2-cyclohexyl-2-phenylacetyl)-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-(2-cyclohexyl-2-phenylacetyl)-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)C(c2ccccc2)C2CCCCC2)C3)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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 FUPGXZZQILERJY-GUWUDMIXSA-N. The full InChI is InChI=1S/C43H60N4O11/c1-26-20-31(21-27(2)36(26)51)39(53)44-23-33(50)37(52)38-35(45-28(3)48)32(49)22-43(58-38,41(55)56)15-17-47-18-19-57-25-42(47)14-16-46(24-42)40(54)34(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4,6-7,10-11,20-21,30,32-35,37-38,49-52H,5,8-9,12-19,22-25H2,1-3H3,(H,44,53)(H,45,48)(H,55,56)/t32-,33+,34?,35+,37+,38+,42-,43+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[2-[(5S)-2-(2-cyclohexyl-2-phenylacetyl)-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-(2-cyclohexyl-2-phenylacetyl)-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 808.97 g/mol, XLogP of 2.00, 13 rotatable bonds, 7 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-(2-cyclohexyl-2-phenylacetyl)-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 177292772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).