methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate

C41H62N4O10 — CID 54428006

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C41H62N4O10/c1-26(54-40(6,7)8)32(35(47)43-31(37(49)51-12)25-53-39(3,4)5)44-34(46)30(23-28-19-15-13-16-20-28)42-36(48)33(27(2)55-41(9,10)11)45-38(50)52-24-29-21-17-14-18-22-29/h13-22,26-27,30-33H,23-25H2,1-12H3,(H,42,48)(H,43,47)(H,44,46)(H,45,50)/t26-,27-,30+,31+,32+,33+/m1/s1
InChIKeyWFMKHYAUICEFGD-LGAVRUEWSA-N
MW770.97 g/mol
LogP4.37
Rot. Bonds18

About methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate (PubChem CID 54428006) has the molecular formula C41H62N4O10 and a molecular weight of 770.97 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
PubChem CID54428006
Molecular FormulaC41H62N4O10
Molecular Weight770.97 g/mol
Exact Mass770.45
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C41H62N4O10/c1-26(54-40(6,7)8)32(35(47)43-31(37(49)51-12)25-53-39(3,4)5)44-34(46)30(23-28-19-15-13-16-20-28)42-36(48)33(27(2)55-41(9,10)11)45-38(50)52-24-29-21-17-14-18-22-29/h13-22,26-27,30-33H,23-25H2,1-12H3,(H,42,48)(H,43,47)(H,44,46)(H,45,50)/t26-,27-,30+,31+,32+,33+/m1/s1
InChIKeyWFMKHYAUICEFGD-LGAVRUEWSA-N
XLogP4.37
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.97
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(2-methylbut-3-en-2-yloxy)-2-[[(2S,3R)-3-(2-methylbut-3-en-2-yloxy)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10994582
2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid
CID 175773347
(4S)-2-tert-butyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxo-5-phenoxypentanoic acid
CID 54392132
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-hydrazinyl-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 122547594
methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 7072729
methyl (2R,3R)-3-hydroxy-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 26952871

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate (CID 54428006) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate?
The InChIKey is WFMKHYAUICEFGD-LGAVRUEWSA-N. The full InChI is InChI=1S/C41H62N4O10/c1-26(54-40(6,7)8)32(35(47)43-31(37(49)51-12)25-53-39(3,4)5)44-34(46)30(23-28-19-15-13-16-20-28)42-36(48)33(27(2)55-41(9,10)11)45-38(50)52-24-29-21-17-14-18-22-29/h13-22,26-27,30-33H,23-25H2,1-12H3,(H,42,48)(H,43,47)(H,44,46)(H,45,50)/t26-,27-,30+,31+,32+,33+/m1/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate has a molecular weight of 770.97 g/mol, XLogP of 4.37, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 54428006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).