(5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C43H64N4O8S — CID 58062658

IUPAC(5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)CC(C)(C)CCC(C)(C)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C43H64N4O8S/c1-9-42(5,6)36(49)38(51)46-21-11-10-14-31(46)40(54)55-29(16-15-28-13-12-20-44-25-28)24-41(3,4)18-19-43(7,8)45-22-17-30(26-45)56-33-23-32-34(27(2)48)37(50)47(32)35(33)39(52)53/h12-13,20,25,27,29-32,34,48H,9-11,14-19,21-24,26H2,1-8H3,(H,52,53)/t27-,29-,30+,31+,32-,34-/m1/s1
InChIKeyLQIHIXRXTKXSET-QSRHVVQZSA-N
MW797.07 g/mol
LogP6.00
Rot. Bonds18

About (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58062658) has the molecular formula C43H64N4O8S and a molecular weight of 797.07 g/mol. Its IUPAC name is (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58062658
Molecular FormulaC43H64N4O8S
Molecular Weight797.07 g/mol
Exact Mass796.44
IUPAC Name(5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)CC(C)(C)CCC(C)(C)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C43H64N4O8S/c1-9-42(5,6)36(49)38(51)46-21-11-10-14-31(46)40(54)55-29(16-15-28-13-12-20-44-25-28)24-41(3,4)18-19-43(7,8)45-22-17-30(26-45)56-33-23-32-34(27(2)48)37(50)47(32)35(33)39(52)53/h12-13,20,25,27,29-32,34,48H,9-11,14-19,21-24,26H2,1-8H3,(H,52,53)/t27-,29-,30+,31+,32-,34-/m1/s1
InChIKeyLQIHIXRXTKXSET-QSRHVVQZSA-N
XLogP6.00
TPSA157.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.07
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062658) is (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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)CC(C)(C)CCC(C)(C)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.
What is the InChIKey of (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LQIHIXRXTKXSET-QSRHVVQZSA-N. The full InChI is InChI=1S/C43H64N4O8S/c1-9-42(5,6)36(49)38(51)46-21-11-10-14-31(46)40(54)55-29(16-15-28-13-12-20-44-25-28)24-41(3,4)18-19-43(7,8)45-22-17-30(26-45)56-33-23-32-34(27(2)48)37(50)47(32)35(33)39(52)53/h12-13,20,25,27,29-32,34,48H,9-11,14-19,21-24,26H2,1-8H3,(H,52,53)/t27-,29-,30+,31+,32-,34-/m1/s1.
What are the key properties of (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 797.07 g/mol, XLogP of 6.00, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(3S)-1-[(7R)-7-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-2,5,5-trimethyl-9-pyridin-3-ylnonan-2-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58062658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).