(2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate

C30H26N4O12S-2 — CID 59936915

About (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate

(2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 59936915) has the molecular formula C30H26N4O12S-2 and a molecular weight of 666.62 g/mol. Its IUPAC name is (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate
• PubChem CID: 59936915
• Molecular Formula: C30H26N4O12S-2
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.13
• IUPAC Name: (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(SC3C[C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)N(C(=O)[O-])C3)C(C)C12
• InChI: InChI=1S/C30H28N4O12S/c1-13-22-21(14(2)35)26(37)33(22)23(29(41)46-28(40)15-6-8-18(9-7-15)34(44)45)24(13)47-19-11-20(32(12-19)30(42)43)25(36)31-17-5-3-4-16(10-17)27(38)39/h3-10,13-14,19-22,35H,11-12H2,1-2H3,(H,31,36)(H,38,39)(H,42,43)/p-2/t13?,14?,19?,20-,21?,22?/m0/s1
• InChIKey: MPYCZYRNVYVAKQ-NRTVVIHHSA-L
• XLogP: -0.13
• TPSA: 239.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate?

The IUPAC name of (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate (CID 59936915) is (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate is CC(O)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(SC3C[C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)N(C(=O)[O-])C3)C(C)C12.

What is the InChIKey of (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate?

The InChIKey is MPYCZYRNVYVAKQ-NRTVVIHHSA-L. The full InChI is InChI=1S/C30H28N4O12S/c1-13-22-21(14(2)35)26(37)33(22)23(29(41)46-28(40)15-6-8-18(9-7-15)34(44)45)24(13)47-19-11-20(32(12-19)30(42)43)25(36)31-17-5-3-4-16(10-17)27(38)39/h3-10,13-14,19-22,35H,11-12H2,1-2H3,(H,31,36)(H,38,39)(H,42,43)/p-2/t13?,14?,19?,20-,21?,22?/m0/s1.

What are the key properties of (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate?

(2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 666.62 g/mol, XLogP of -0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59936915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).