(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate

C23H23N7O8S — CID 139695084

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(NCn1ncnc1[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N7O8S/c31-22(37-11-15-1-5-17(6-2-15)29(33)34)25-14-28-21(24-13-26-28)20-9-19(39)10-27(20)23(32)38-12-16-3-7-18(8-4-16)30(35)36/h1-8,13,19-20,39H,9-12,14H2,(H,25,31)/t19-,20-/m0/s1
InChIKeyUNDOIKZLYFVWKX-PMACEKPBSA-N
MW557.55 g/mol
LogP3.36
Rot. Bonds9

About (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 139695084) has the molecular formula C23H23N7O8S and a molecular weight of 557.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID139695084
Molecular FormulaC23H23N7O8S
Molecular Weight557.55 g/mol
Exact Mass557.13
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(NCn1ncnc1[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23N7O8S/c31-22(37-11-15-1-5-17(6-2-15)29(33)34)25-14-28-21(24-13-26-28)20-9-19(39)10-27(20)23(32)38-12-16-3-7-18(8-4-16)30(35)36/h1-8,13,19-20,39H,9-12,14H2,(H,25,31)/t19-,20-/m0/s1
InChIKeyUNDOIKZLYFVWKX-PMACEKPBSA-N
XLogP3.36
TPSA184.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate (CID 139695084) is (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate is O=C(NCn1ncnc1[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is UNDOIKZLYFVWKX-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23N7O8S/c31-22(37-11-15-1-5-17(6-2-15)29(33)34)25-14-28-21(24-13-26-28)20-9-19(39)10-27(20)23(32)38-12-16-3-7-18(8-4-16)30(35)36/h1-8,13,19-20,39H,9-12,14H2,(H,25,31)/t19-,20-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 557.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139695084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).