(4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C50H67N7O14S2 — CID 58062771

About (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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 58062771) has the molecular formula C50H67N7O14S2 and a molecular weight of 1054.25 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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: 58062771
• Molecular Formula: C50H67N7O14S2
• Molecular Weight: 1054.25 g/mol
• Exact Mass: 1053.42
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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](CCc1cccnc1)COCCNC(=O)CCCS(=O)(=O)NC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1
• InChI: InChI=1S/C50H67N7O14S2/c1-6-50(4,5)43(60)47(64)56-21-8-7-15-37(56)49(67)71-34(18-17-31-12-10-19-51-26-31)28-70-22-20-52-38(59)16-11-23-73(68,69)55-44(61)32-13-9-14-33(24-32)54-45(62)36-25-35(27-53-36)72-42-29(2)40-39(30(3)58)46(63)57(40)41(42)48(65)66/h9-10,12-14,19,24,26,29-30,34-37,39-40,53,58H,6-8,11,15-18,20-23,25,27-28H2,1-5H3,(H,52,59)(H,54,62)(H,55,61)(H,65,66)/t29-,30-,34-,35+,36+,37+,39-,40-/m1/s1
• InChIKey: ZTZCMGUQORNXKO-BQNPTGQESA-N
• XLogP: 2.54
• TPSA: 297.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.25
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062771) is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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](CCc1cccnc1)COCCNC(=O)CCCS(=O)(=O)NC(=O)c1cccc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)c1.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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 ZTZCMGUQORNXKO-BQNPTGQESA-N. The full InChI is InChI=1S/C50H67N7O14S2/c1-6-50(4,5)43(60)47(64)56-21-8-7-15-37(56)49(67)71-34(18-17-31-12-10-19-51-26-31)28-70-22-20-52-38(59)16-11-23-73(68,69)55-44(61)32-13-9-14-33(24-32)54-45(62)36-25-35(27-53-36)72-42-29(2)40-39(30(3)58)46(63)57(40)41(42)48(65)66/h9-10,12-14,19,24,26,29-30,34-37,39-40,53,58H,6-8,11,15-18,20-23,25,27-28H2,1-5H3,(H,52,59)(H,54,62)(H,55,61)(H,65,66)/t29-,30-,34-,35+,36+,37+,39-,40-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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 1054.25 g/mol, XLogP of 2.54, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[[4-[2-[(2R)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-4-pyridin-3-ylbutoxy]ethylamino]-4-oxobutyl]sulfonylcarbamoyl]phenyl]carbamoyl]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 58062771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).