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

C45H66N4O12S — CID 58062598

About (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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 58062598) has the molecular formula C45H66N4O12S and a molecular weight of 887.11 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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: 58062598
• Molecular Formula: C45H66N4O12S
• Molecular Weight: 887.11 g/mol
• Exact Mass: 886.44
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)COCCCN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C45H66N4O12S/c1-10-45(4,5)39(51)42(54)48-20-12-11-14-31(48)44(57)61-29(17-15-28-16-18-33(58-8)34(22-28)59-9)25-60-21-13-19-47-24-30(23-32(47)40(52)46(6)7)62-38-26(2)36-35(27(3)50)41(53)49(36)37(38)43(55)56/h16,18,22,26-27,29-32,35-36,50H,10-15,17,19-21,23-25H2,1-9H3,(H,55,56)/t26-,27-,29-,30+,31+,32+,35-,36-/m1/s1
• InChIKey: QKJFROUVEBQJHP-BCLYZZHOSA-N
• XLogP: 3.76
• TPSA: 192.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.11
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062598) is (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)COCCCN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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 QKJFROUVEBQJHP-BCLYZZHOSA-N. The full InChI is InChI=1S/C45H66N4O12S/c1-10-45(4,5)39(51)42(54)48-20-12-11-14-31(48)44(57)61-29(17-15-28-16-18-33(58-8)34(22-28)59-9)25-60-21-13-19-47-24-30(23-32(47)40(52)46(6)7)62-38-26(2)36-35(27(3)50)41(53)49(36)37(38)43(55)56/h16,18,22,26-27,29-32,35-36,50H,10-15,17,19-21,23-25H2,1-9H3,(H,55,56)/t26-,27-,29-,30+,31+,32+,35-,36-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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 887.11 g/mol, XLogP of 3.76, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)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 58062598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).