(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate

C26H30N4O10S — CID 10579294

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H]([C@@H](O)CCN(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H30N4O10S/c1-17(31)41-22-13-23(28(14-22)26(34)40-16-19-5-9-21(10-6-19)30(37)38)24(32)11-12-27(2)25(33)39-15-18-3-7-20(8-4-18)29(35)36/h3-10,22-24,32H,11-16H2,1-2H3/t22-,23-,24-/m0/s1
InChIKeyAAYARCUZSGHAMF-HJOGWXRNSA-N
MW590.61 g/mol
LogP3.88
Rot. Bonds11

About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 10579294) has the molecular formula C26H30N4O10S and a molecular weight of 590.61 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
PubChem CID10579294
Molecular FormulaC26H30N4O10S
Molecular Weight590.61 g/mol
Exact Mass590.17
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H]([C@@H](O)CCN(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H30N4O10S/c1-17(31)41-22-13-23(28(14-22)26(34)40-16-19-5-9-21(10-6-19)30(37)38)24(32)11-12-27(2)25(33)39-15-18-3-7-20(8-4-18)29(35)36/h3-10,22-24,32H,11-16H2,1-2H3/t22-,23-,24-/m0/s1
InChIKeyAAYARCUZSGHAMF-HJOGWXRNSA-N
XLogP3.88
TPSA182.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate (CID 10579294) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H]([C@@H](O)CCN(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is AAYARCUZSGHAMF-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H30N4O10S/c1-17(31)41-22-13-23(28(14-22)26(34)40-16-19-5-9-21(10-6-19)30(37)38)24(32)11-12-27(2)25(33)39-15-18-3-7-20(8-4-18)29(35)36/h3-10,22-24,32H,11-16H2,1-2H3/t22-,23-,24-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 590.61 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1S)-1-hydroxy-3-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10579294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).