(6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid

C36H34N6O14S — CID 139806880

About (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid

(6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid (PubChem CID 139806880) has the molecular formula C36H34N6O14S and a molecular weight of 806.76 g/mol. Its IUPAC name is (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
• PubChem CID: 139806880
• Molecular Formula: C36H34N6O14S
• Molecular Weight: 806.76 g/mol
• Exact Mass: 806.19
• IUPAC Name: (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
• SMILES: C[C@@H](O)[C@@H]1C[C@H]2C(Cc3ccc([N+](=O)[O-])cc3)C(SC3CN(C(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)=C(C(=O)O)N2C1=O
• InChI: InChI=1S/C36H34N6O14S/c1-20(43)28-15-30-29(14-21-2-8-24(9-3-21)40(49)50)32(31(34(45)46)39(30)33(28)44)57-27-16-37(35(47)55-18-22-4-10-25(11-5-22)41(51)52)38(17-27)36(48)56-19-23-6-12-26(13-7-23)42(53)54/h2-13,20,27-30,43H,14-19H2,1H3,(H,45,46)/t20-,28+,29?,30+/m1/s1
• InChIKey: GZFRAKARXLISCI-BJTXKIQMSA-N
• XLogP: 4.79
• TPSA: 266.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.76
LogP ≤ 5	4.79
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 (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?

The IUPAC name of (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid (CID 139806880) is (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid.

What is the SMILES notation for (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?

The canonical SMILES for (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid is C[C@@H](O)[C@@H]1C[C@H]2C(Cc3ccc([N+](=O)[O-])cc3)C(SC3CN(C(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)=C(C(=O)O)N2C1=O.

What is the InChIKey of (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?

The InChIKey is GZFRAKARXLISCI-BJTXKIQMSA-N. The full InChI is InChI=1S/C36H34N6O14S/c1-20(43)28-15-30-29(14-21-2-8-24(9-3-21)40(49)50)32(31(34(45)46)39(30)33(28)44)57-27-16-37(35(47)55-18-22-4-10-25(11-5-22)41(51)52)38(17-27)36(48)56-19-23-6-12-26(13-7-23)42(53)54/h2-13,20,27-30,43H,14-19H2,1H3,(H,45,46)/t20-,28+,29?,30+/m1/s1.

What are the key properties of (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid?

(6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid has a molecular weight of 806.76 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid is sourced from PubChem (CID 139806880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).