(4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C35H37N5O11S2 — CID 11767877

About (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11767877) has the molecular formula C35H37N5O11S2 and a molecular weight of 767.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11767877
• Molecular Formula: C35H37N5O11S2
• Molecular Weight: 767.84 g/mol
• Exact Mass: 767.19
• IUPAC Name: (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](Cc4nc(CCO)cs4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)C12
• InChI: InChI=1S/C35H37N5O11S2/c1-19-30-29(20(2)42)33(43)38(30)31(34(44)50-16-21-3-7-24(8-4-21)39(46)47)32(19)53-27-13-26(14-28-36-23(11-12-41)18-52-28)37(15-27)35(45)51-17-22-5-9-25(10-6-22)40(48)49/h3-10,18-20,26-27,29-30,41-42H,11-17H2,1-2H3/t19-,20-,26+,27+,29?,30?/m1/s1
• InChIKey: GOQDSZZHGWXJJG-ZPKQISFESA-N
• XLogP: 4.36
• TPSA: 215.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.84
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11767877) is (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](Cc4nc(CCO)cs4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)C12.

What is the InChIKey of (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is GOQDSZZHGWXJJG-ZPKQISFESA-N. The full InChI is InChI=1S/C35H37N5O11S2/c1-19-30-29(20(2)42)33(43)38(30)31(34(44)50-16-21-3-7-24(8-4-21)39(46)47)32(19)53-27-13-26(14-28-36-23(11-12-41)18-52-28)37(15-27)35(45)51-17-22-5-9-25(10-6-22)40(48)49/h3-10,18-20,26-27,29-30,41-42H,11-17H2,1-2H3/t19-,20-,26+,27+,29?,30?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 767.84 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11767877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).