(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid

C23H31N5O10 — CID 175088994

IUPAC(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](N(C[C@@H]2CN(C(=O)O)CCN2C(=O)O)C(=O)Oc2ccc([N+](=O)[O-])cc2)CN1C(C)C
InChIInChI=1S/C23H31N5O10/c1-14(2)26-12-16(10-19(26)20(29)37-3)27(23(34)38-18-6-4-15(5-7-18)28(35)36)13-17-11-24(21(30)31)8-9-25(17)22(32)33/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,30,31)(H,32,33)/t16-,17+,19+/m1/s1
InChIKeyOGBBZLGQGSETAC-AOIWGVFYSA-N
MW537.53 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid

(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid (PubChem CID 175088994) has the molecular formula C23H31N5O10 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid
PubChem CID175088994
Molecular FormulaC23H31N5O10
Molecular Weight537.53 g/mol
Exact Mass537.21
IUPAC Name(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid
SMILESCOC(=O)[C@@H]1C[C@@H](N(C[C@@H]2CN(C(=O)O)CCN2C(=O)O)C(=O)Oc2ccc([N+](=O)[O-])cc2)CN1C(C)C
InChIInChI=1S/C23H31N5O10/c1-14(2)26-12-16(10-19(26)20(29)37-3)27(23(34)38-18-6-4-15(5-7-18)28(35)36)13-17-11-24(21(30)31)8-9-25(17)22(32)33/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,30,31)(H,32,33)/t16-,17+,19+/m1/s1
InChIKeyOGBBZLGQGSETAC-AOIWGVFYSA-N
XLogP1.76
TPSA183.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid (CID 175088994) is (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid is COC(=O)[C@@H]1C[C@@H](N(C[C@@H]2CN(C(=O)O)CCN2C(=O)O)C(=O)Oc2ccc([N+](=O)[O-])cc2)CN1C(C)C.
What is the InChIKey of (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is OGBBZLGQGSETAC-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H31N5O10/c1-14(2)26-12-16(10-19(26)20(29)37-3)27(23(34)38-18-6-4-15(5-7-18)28(35)36)13-17-11-24(21(30)31)8-9-25(17)22(32)33/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,30,31)(H,32,33)/t16-,17+,19+/m1/s1.
What are the key properties of (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid?
(2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 537.53 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3R,5S)-5-methoxycarbonyl-1-propan-2-ylpyrrolidin-3-yl]-(4-nitrophenoxy)carbonylamino]methyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 175088994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).