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

C26H31N3O9S — CID 118410007

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

methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 118410007) has the molecular formula C26H31N3O9S and a molecular weight of 561.61 g/mol. Its IUPAC name is methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 118410007
• Molecular Formula: C26H31N3O9S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.18
• IUPAC Name: methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(S[C@H]2C[C@@H](C(=O)Nc3cccc(C(=O)OC)c3)N(C(=O)OC)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C26H31N3O9S/c1-12-19-18(13(2)30)23(32)29(19)20(25(34)37-4)21(12)39-16-10-17(28(11-16)26(35)38-5)22(31)27-15-8-6-7-14(9-15)24(33)36-3/h6-9,12-13,16-19,30H,10-11H2,1-5H3,(H,27,31)/t12-,13-,16+,17+,18-,19-/m1/s1
• InChIKey: XABDXZNYRRFTDC-CELYIQNJSA-N
• XLogP: 1.60
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 118410007) is methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C1=C(S[C@H]2C[C@@H](C(=O)Nc3cccc(C(=O)OC)c3)N(C(=O)OC)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

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

The InChIKey is XABDXZNYRRFTDC-CELYIQNJSA-N. The full InChI is InChI=1S/C26H31N3O9S/c1-12-19-18(13(2)30)23(32)29(19)20(25(34)37-4)21(12)39-16-10-17(28(11-16)26(35)38-5)22(31)27-15-8-6-7-14(9-15)24(33)36-3/h6-9,12-13,16-19,30H,10-11H2,1-5H3,(H,27,31)/t12-,13-,16+,17+,18-,19-/m1/s1.

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

methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-1-methoxycarbonyl-5-[(3-methoxycarbonylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 118410007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).