(4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H34N6O8S — CID 67856913

About (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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 67856913) has the molecular formula C29H34N6O8S and a molecular weight of 626.69 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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: 67856913
• Molecular Formula: C29H34N6O8S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.22
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN4CCCn5nccc54)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H34N6O8S/c1-16-24-23(17(2)36)27(37)34(24)25(28(38)39)26(16)44-21-12-20(13-31-10-3-11-33-22(31)8-9-30-33)32(14-21)29(40)43-15-18-4-6-19(7-5-18)35(41)42/h4-9,16-17,20-21,23-24,36H,3,10-15H2,1-2H3,(H,38,39)/t16-,17-,20+,21+,23-,24-/m1/s1
• InChIKey: LAFLVRNLJTXCIT-LNRSPAHHSA-N
• XLogP: 2.67
• TPSA: 171.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67856913) is (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN4CCCn5nccc54)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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 LAFLVRNLJTXCIT-LNRSPAHHSA-N. The full InChI is InChI=1S/C29H34N6O8S/c1-16-24-23(17(2)36)27(37)34(24)25(28(38)39)26(16)44-21-12-20(13-31-10-3-11-33-22(31)8-9-30-33)32(14-21)29(40)43-15-18-4-6-19(7-5-18)35(41)42/h4-9,16-17,20-21,23-24,36H,3,10-15H2,1-2H3,(H,38,39)/t16-,17-,20+,21+,23-,24-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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 626.69 g/mol, XLogP of 2.67, 9 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,5S)-5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-1-[(4-nitrophenyl)methoxycarbonyl]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 67856913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).