5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide

C31H37N5O6 — CID 25126050

IUPAC5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIInChI=1S/C31H37N5O6/c1-19(2)14-23(27(37)31(4)18-41-31)33-28(38)24(16-21-8-6-5-7-9-21)34-29(39)25(17-22-10-12-32-13-11-22)35-30(40)26-15-20(3)42-36-26/h5-13,15,19,23-25H,14,16-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)/t23-,24-,25-,31+/m0/s1
InChIKeyLFKVWPVSEIJVPZ-QNBZCSHPSA-N
MW575.67 g/mol
LogP2.34
Rot. Bonds14

About 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide

5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 25126050) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID25126050
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Name5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIInChI=1S/C31H37N5O6/c1-19(2)14-23(27(37)31(4)18-41-31)33-28(38)24(16-21-8-6-5-7-9-21)34-29(39)25(17-22-10-12-32-13-11-22)35-30(40)26-15-20(3)42-36-26/h5-13,15,19,23-25H,14,16-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)/t23-,24-,25-,31+/m0/s1
InChIKeyLFKVWPVSEIJVPZ-QNBZCSHPSA-N
XLogP2.34
TPSA155.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide (CID 25126050) is 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.
What is the InChIKey of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is LFKVWPVSEIJVPZ-QNBZCSHPSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-19(2)14-23(27(37)31(4)18-41-31)33-28(38)24(16-21-8-6-5-7-9-21)34-29(39)25(17-22-10-12-32-13-11-22)35-30(40)26-15-20(3)42-36-26/h5-13,15,19,23-25H,14,16-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)/t23-,24-,25-,31+/m0/s1.
What are the key properties of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 2.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25126050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).