anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate

C37H33N5O6 — CID 102149395

IUPACanilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)ONc1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)ONc2ccccc2)n1
InChIInChI=1S/C37H33N5O6/c43-34(39-32(24-26-14-5-1-6-15-26)36(45)47-41-28-18-9-3-10-19-28)30-22-13-23-31(38-30)35(44)40-33(25-27-16-7-2-8-17-27)37(46)48-42-29-20-11-4-12-21-29/h1-23,32-33,41-42H,24-25H2,(H,39,43)(H,40,44)/t32-,33-/m0/s1
InChIKeyZYSDHMFGYBESEU-LQJZCPKCSA-N
MW643.70 g/mol
LogP4.90
Rot. Bonds14

About anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate

anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 102149395) has the molecular formula C37H33N5O6 and a molecular weight of 643.70 g/mol. Its IUPAC name is anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameanilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID102149395
Molecular FormulaC37H33N5O6
Molecular Weight643.70 g/mol
Exact Mass643.24
IUPAC Nameanilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)ONc1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)ONc2ccccc2)n1
InChIInChI=1S/C37H33N5O6/c43-34(39-32(24-26-14-5-1-6-15-26)36(45)47-41-28-18-9-3-10-19-28)30-22-13-23-31(38-30)35(44)40-33(25-27-16-7-2-8-17-27)37(46)48-42-29-20-11-4-12-21-29/h1-23,32-33,41-42H,24-25H2,(H,39,43)(H,40,44)/t32-,33-/m0/s1
InChIKeyZYSDHMFGYBESEU-LQJZCPKCSA-N
XLogP4.90
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.70
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboxamide
CID 11802550
methyl 3-phenyl-2-(1,3-thiazole-4-carbonylamino)propanoate
CID 63050089
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
6-amino-N-(1-phenylpropan-2-yl)pyridine-2-carboxamide
CID 63010622
methyl 3-phenyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoate
CID 139229794
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-N',6-N'-diphenylpyridine-2,6-dicarbohydrazide
CID 102484726
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,6-naphthyridine-2-carboxamide
CID 73314123
methyl (2S)-2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-phenylpropanoate
CID 20788857

Frequently Asked Questions

What is the IUPAC name of anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate (CID 102149395) is anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)ONc1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)ONc2ccccc2)n1.
What is the InChIKey of anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ZYSDHMFGYBESEU-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H33N5O6/c43-34(39-32(24-26-14-5-1-6-15-26)36(45)47-41-28-18-9-3-10-19-28)30-22-13-23-31(38-30)35(44)40-33(25-27-16-7-2-8-17-27)37(46)48-42-29-20-11-4-12-21-29/h1-23,32-33,41-42H,24-25H2,(H,39,43)(H,40,44)/t32-,33-/m0/s1.
What are the key properties of anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate?
anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 643.70 g/mol, XLogP of 4.90, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for anilino (2S)-2-[[6-[[(2S)-1-anilinooxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102149395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).