(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C60H72N6O14S — CID 46238895

About (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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 46238895) has the molecular formula C60H72N6O14S and a molecular weight of 1133.33 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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: 46238895
• Molecular Formula: C60H72N6O14S
• Molecular Weight: 1133.33 g/mol
• Exact Mass: 1132.48
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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)c1cccc(OCCNc2cccc(CN3C[C@@H](SC4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)C[C@H]3C(=O)Nc3cccc(C(=O)O)c3)n2)c1
• InChI: InChI=1S/C60H72N6O14S/c1-8-60(4,5)53(68)56(71)65-26-10-9-19-43(65)59(76)80-45(23-21-36-22-24-46(77-6)47(28-36)78-7)37-14-12-18-41(30-37)79-27-25-61-48-20-13-17-40(62-48)32-64-33-42(31-44(64)54(69)63-39-16-11-15-38(29-39)57(72)73)81-52-34(2)50-49(35(3)67)55(70)66(50)51(52)58(74)75/h11-18,20,22,24,28-30,34-35,42-45,49-50,67H,8-10,19,21,23,25-27,31-33H2,1-7H3,(H,61,62)(H,63,69)(H,72,73)(H,74,75)/t34-,35-,42+,43+,44+,45-,49-,50-/m1/s1
• InChIKey: IHWOOYHHZOPXFZ-FBSKUMJASA-N
• XLogP: 7.36
• TPSA: 263.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.33
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 46238895) is (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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)c1cccc(OCCNc2cccc(CN3C[C@@H](SC4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)C[C@H]3C(=O)Nc3cccc(C(=O)O)c3)n2)c1.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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 IHWOOYHHZOPXFZ-FBSKUMJASA-N. The full InChI is InChI=1S/C60H72N6O14S/c1-8-60(4,5)53(68)56(71)65-26-10-9-19-43(65)59(76)80-45(23-21-36-22-24-46(77-6)47(28-36)78-7)37-14-12-18-41(30-37)79-27-25-61-48-20-13-17-40(62-48)32-64-33-42(31-44(64)54(69)63-39-16-11-15-38(29-39)57(72)73)81-52-34(2)50-49(35(3)67)55(70)66(50)51(52)58(74)75/h11-18,20,22,24,28-30,34-35,42-45,49-50,67H,8-10,19,21,23,25-27,31-33H2,1-7H3,(H,61,62)(H,63,69)(H,72,73)(H,74,75)/t34-,35-,42+,43+,44+,45-,49-,50-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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 1133.33 g/mol, XLogP of 7.36, 25 rotatable bonds, 5 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-carboxyphenyl)carbamoyl]-1-[[6-[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethylamino]-2-pyridinyl]methyl]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 46238895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).