methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C32H43N3O5 — CID 58150469

IUPACmethyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(=O)C[C@H]1OC([C@@H](C)Cc2ccccc2)=N[C@H]1Cc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C32H43N3O5/c1-20(2)28(30(37)35-29(21(3)4)32(38)39-6)34-27(36)19-26-25(18-24-15-11-8-12-16-24)33-31(40-26)22(5)17-23-13-9-7-10-14-23/h7-16,20-22,25-26,28-29H,17-19H2,1-6H3,(H,34,36)(H,35,37)/t22-,25-,26+,28-,29?/m0/s1
InChIKeyNIUOUTYTKBCZLN-BDHAFSOYSA-N
MW549.71 g/mol
LogP4.12
Rot. Bonds13

About methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 58150469) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID58150469
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Namemethyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(=O)C[C@H]1OC([C@@H](C)Cc2ccccc2)=N[C@H]1Cc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C32H43N3O5/c1-20(2)28(30(37)35-29(21(3)4)32(38)39-6)34-27(36)19-26-25(18-24-15-11-8-12-16-24)33-31(40-26)22(5)17-23-13-9-7-10-14-23/h7-16,20-22,25-26,28-29H,17-19H2,1-6H3,(H,34,36)(H,35,37)/t22-,25-,26+,28-,29?/m0/s1
InChIKeyNIUOUTYTKBCZLN-BDHAFSOYSA-N
XLogP4.12
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 70354317
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 123988740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 58150469) is methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)[C@@H](NC(=O)C[C@H]1OC([C@@H](C)Cc2ccccc2)=N[C@H]1Cc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is NIUOUTYTKBCZLN-BDHAFSOYSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-20(2)28(30(37)35-29(21(3)4)32(38)39-6)34-27(36)19-26-25(18-24-15-11-8-12-16-24)33-31(40-26)22(5)17-23-13-9-7-10-14-23/h7-16,20-22,25-26,28-29H,17-19H2,1-6H3,(H,34,36)(H,35,37)/t22-,25-,26+,28-,29?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 549.71 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-[(4S,5R)-4-benzyl-2-[(2S)-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 58150469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).