(4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C49H73N3O10S — CID 58062398

About (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58062398) has the molecular formula C49H73N3O10S and a molecular weight of 896.20 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58062398
• Molecular Formula: C49H73N3O10S
• Molecular Weight: 896.20 g/mol
• Exact Mass: 895.50
• IUPAC Name: (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=C(N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C1)C(C)(C)CCC(C)(C)C[C@@H](CCc1ccc(OC)c(OC)c1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
• InChI: InChI=1S/C49H73N3O10S/c1-13-48(7,8)42(54)44(56)51-24-15-14-16-35(51)46(59)62-33(19-17-32-18-20-36(60-11)37(26-32)61-12)27-47(5,6)22-23-49(9,10)31(4)50-25-21-34(28-50)63-41-29(2)39-38(30(3)53)43(55)52(39)40(41)45(57)58/h18,20,26,29-30,33-35,38-39,53H,4,13-17,19,21-25,27-28H2,1-3,5-12H3,(H,57,58)/t29-,30-,33-,34+,35+,38-,39-/m1/s1
• InChIKey: HDEDLRIHSVNFPQ-GZEAEBOCSA-N
• XLogP: 7.63
• TPSA: 163.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.20
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062398) is (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=C(N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C1)C(C)(C)CCC(C)(C)C[C@@H](CCc1ccc(OC)c(OC)c1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC.

What is the InChIKey of (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HDEDLRIHSVNFPQ-GZEAEBOCSA-N. The full InChI is InChI=1S/C49H73N3O10S/c1-13-48(7,8)42(54)44(56)51-24-15-14-16-35(51)46(59)62-33(19-17-32-18-20-36(60-11)37(26-32)61-12)27-47(5,6)22-23-49(9,10)31(4)50-25-21-34(28-50)63-41-29(2)39-38(30(3)53)43(55)52(39)40(41)45(57)58/h18,20,26,29-30,33-35,38-39,53H,4,13-17,19,21-25,27-28H2,1-3,5-12H3,(H,57,58)/t29-,30-,33-,34+,35+,38-,39-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 896.20 g/mol, XLogP of 7.63, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S)-1-[(8R)-10-(3,4-dimethoxyphenyl)-8-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3,3,6,6-tetramethyldec-1-en-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58062398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).