N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C25H32N4O7S — CID 164627091

IUPACN-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C25H32N4O7S/c1-15-10-18(29-36-15)22(31)27-19(12-34-3)23(32)28-20(13-37-4)24(33)26-17(21(30)25(2)14-35-25)11-16-8-6-5-7-9-16/h5-10,17,19-20H,11-14H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)/t17-,19-,20-,25+/m0/s1
InChIKeyRUITWSPKLMUBKM-YMGHSFPGSA-N
MW532.62 g/mol
LogP0.66
Rot. Bonds14

About N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 164627091) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID164627091
Molecular FormulaC25H32N4O7S
Molecular Weight532.62 g/mol
Exact Mass532.20
IUPAC NameN-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C25H32N4O7S/c1-15-10-18(29-36-15)22(31)27-19(12-34-3)23(32)28-20(13-37-4)24(33)26-17(21(30)25(2)14-35-25)11-16-8-6-5-7-9-16/h5-10,17,19-20H,11-14H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)/t17-,19-,20-,25+/m0/s1
InChIKeyRUITWSPKLMUBKM-YMGHSFPGSA-N
XLogP0.66
TPSA152.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 164627091) is N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is RUITWSPKLMUBKM-YMGHSFPGSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-15-10-18(29-36-15)22(31)27-19(12-34-3)23(32)28-20(13-37-4)24(33)26-17(21(30)25(2)14-35-25)11-16-8-6-5-7-9-16/h5-10,17,19-20H,11-14H2,1-4H3,(H,26,33)(H,27,31)(H,28,32)/t17-,19-,20-,25+/m0/s1.
What are the key properties of N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 0.66, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methoxy-1-[[(2R)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164627091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).