N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C31H43N5O8 — CID 25127028

IUPACN-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C31H43N5O8/c1-20(2)14-23(27(37)31(3)19-43-31)32-28(38)24(15-21-8-6-5-7-9-21)33-30(40)26(18-41-4)34-29(39)25-16-22(44-35-25)17-36-10-12-42-13-11-36/h5-9,16,20,23-24,26H,10-15,17-19H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t23-,24-,26-,31+/m0/s1
InChIKeyMUGAWTFHSJXSEG-PIUPJBFQSA-N
MW613.71 g/mol
LogP0.87
Rot. Bonds16

About N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25127028) has the molecular formula C31H43N5O8 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID25127028
Molecular FormulaC31H43N5O8
Molecular Weight613.71 g/mol
Exact Mass613.31
IUPAC NameN-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C31H43N5O8/c1-20(2)14-23(27(37)31(3)19-43-31)32-28(38)24(15-21-8-6-5-7-9-21)33-30(40)26(18-41-4)34-29(39)25-16-22(44-35-25)17-36-10-12-42-13-11-36/h5-9,16,20,23-24,26H,10-15,17-19H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t23-,24-,26-,31+/m0/s1
InChIKeyMUGAWTFHSJXSEG-PIUPJBFQSA-N
XLogP0.87
TPSA164.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 25127028) is N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is COC[C@H](NC(=O)c1cc(CN2CCOCC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is MUGAWTFHSJXSEG-PIUPJBFQSA-N. The full InChI is InChI=1S/C31H43N5O8/c1-20(2)14-23(27(37)31(3)19-43-31)32-28(38)24(15-21-8-6-5-7-9-21)33-30(40)26(18-41-4)34-29(39)25-16-22(44-35-25)17-36-10-12-42-13-11-36/h5-9,16,20,23-24,26H,10-15,17-19H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t23-,24-,26-,31+/m0/s1.
What are the key properties of N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 613.71 g/mol, XLogP of 0.87, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methoxy-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-oxopropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25127028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).