N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C22H34N4O7 — CID 42638619

IUPACN-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(C)on1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C22H34N4O7/c1-7-14(19(28)24-15(8-12(2)3)18(27)22(5)11-32-22)23-21(30)17(10-31-6)25-20(29)16-9-13(4)33-26-16/h9,12,14-15,17H,7-8,10-11H2,1-6H3,(H,23,30)(H,24,28)(H,25,29)/t14-,15-,17-,22+/m0/s1
InChIKeyATRFBOYPAKKHFI-JWUHVGAXSA-N
MW466.54 g/mol
LogP0.51
Rot. Bonds13

About N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 42638619) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID42638619
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC NameN-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(C)on1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C22H34N4O7/c1-7-14(19(28)24-15(8-12(2)3)18(27)22(5)11-32-22)23-21(30)17(10-31-6)25-20(29)16-9-13(4)33-26-16/h9,12,14-15,17H,7-8,10-11H2,1-6H3,(H,23,30)(H,24,28)(H,25,29)/t14-,15-,17-,22+/m0/s1
InChIKeyATRFBOYPAKKHFI-JWUHVGAXSA-N
XLogP0.51
TPSA152.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 50.51
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 N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 42638619) is N-[(2S)-3-methoxy-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-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-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is CC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(C)on1)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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ATRFBOYPAKKHFI-JWUHVGAXSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-7-14(19(28)24-15(8-12(2)3)18(27)22(5)11-32-22)23-21(30)17(10-31-6)25-20(29)16-9-13(4)33-26-16/h9,12,14-15,17H,7-8,10-11H2,1-6H3,(H,23,30)(H,24,28)(H,25,29)/t14-,15-,17-,22+/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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 0.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42638619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).