(5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H32N4O9S3 — CID 87986580

About (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 87986580) has the molecular formula C27H32N4O9S3 and a molecular weight of 652.77 g/mol. Its IUPAC name is (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 87986580
• Molecular Formula: C27H32N4O9S3
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.13
• IUPAC Name: (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](O)CC)[C@@]3(SCc3ccc([N+](=O)[O-])cc3)S2)C[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C27H32N4O9S3/c1-5-11-40-26(37)29-13-17(12-18(29)22(33)28(3)4)42-25-21(24(35)36)30-23(34)20(19(32)6-2)27(30,43-25)41-14-15-7-9-16(10-8-15)31(38)39/h5,7-10,17-20,32H,1,6,11-14H2,2-4H3,(H,35,36)/t17-,18-,19-,20+,27+/m0/s1
• InChIKey: VQOXHMUXHBUVGD-VOZIDXOZSA-N
• XLogP: 3.30
• TPSA: 170.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 87986580) is (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](O)CC)[C@@]3(SCc3ccc([N+](=O)[O-])cc3)S2)C[C@H]1C(=O)N(C)C.

What is the InChIKey of (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VQOXHMUXHBUVGD-VOZIDXOZSA-N. The full InChI is InChI=1S/C27H32N4O9S3/c1-5-11-40-26(37)29-13-17(12-18(29)22(33)28(3)4)42-25-21(24(35)36)30-23(34)20(19(32)6-2)27(30,43-25)41-14-15-7-9-16(10-8-15)31(38)39/h5,7-10,17-20,32H,1,6,11-14H2,2-4H3,(H,35,36)/t17-,18-,19-,20+,27+/m0/s1.

What are the key properties of (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 652.77 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 87986580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).