(4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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

C27H30N4O10S — CID 18657768

About (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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 18657768) has the molecular formula C27H30N4O10S and a molecular weight of 602.62 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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: 18657768
• Molecular Formula: C27H30N4O10S
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.17
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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](CC4CC(=O)NC4=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C27H30N4O10S/c1-12-21-20(13(2)32)25(35)30(21)22(26(36)37)23(12)42-18-9-17(7-15-8-19(33)28-24(15)34)29(10-18)27(38)41-11-14-3-5-16(6-4-14)31(39)40/h3-6,12-13,15,17-18,20-21,32H,7-11H2,1-2H3,(H,36,37)(H,28,33,34)/t12-,13-,15?,17-,18+,20-,21-/m1/s1
• InChIKey: GGSXFWGKYKBTQQ-JIIOINJISA-N
• XLogP: 1.61
• TPSA: 196.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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 18657768) is (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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](CC4CC(=O)NC4=O)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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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 GGSXFWGKYKBTQQ-JIIOINJISA-N. The full InChI is InChI=1S/C27H30N4O10S/c1-12-21-20(13(2)32)25(35)30(21)22(26(36)37)23(12)42-18-9-17(7-15-8-19(33)28-24(15)34)29(10-18)27(38)41-11-14-3-5-16(6-4-14)31(39)40/h3-6,12-13,15,17-18,20-21,32H,7-11H2,1-2H3,(H,36,37)(H,28,33,34)/t12-,13-,15?,17-,18+,20-,21-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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 602.62 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5R)-5-[(2,5-dioxopyrrolidin-3-yl)methyl]-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 18657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).