(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate

C29H34N4O10S2 — CID 139659186

About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate (PubChem CID 139659186) has the molecular formula C29H34N4O10S2 and a molecular weight of 662.74 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate
• PubChem CID: 139659186
• Molecular Formula: C29H34N4O10S2
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.17
• IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)S[C@H]1C[C@@H]([C@H](O)CCS[C@H]2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C29H34N4O10S2/c1-19(34)45-25-14-26(31(16-25)29(37)43-18-21-4-8-23(9-5-21)33(40)41)27(35)11-13-44-24-10-12-30(15-24)28(36)42-17-20-2-6-22(7-3-20)32(38)39/h2-9,24-27,35H,10-18H2,1H3/t24-,25-,26-,27+/m0/s1
• InChIKey: NHASXFKOHNUOPZ-YIPNQBBMSA-N
• XLogP: 4.76
• TPSA: 182.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate (CID 139659186) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H]([C@H](O)CCS[C@H]2CCN(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate?

The InChIKey is NHASXFKOHNUOPZ-YIPNQBBMSA-N. The full InChI is InChI=1S/C29H34N4O10S2/c1-19(34)45-25-14-26(31(16-25)29(37)43-18-21-4-8-23(9-5-21)33(40)41)27(35)11-13-44-24-10-12-30(15-24)28(36)42-17-20-2-6-22(7-3-20)32(38)39/h2-9,24-27,35H,10-18H2,1H3/t24-,25-,26-,27+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 662.74 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139659186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).