methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate

C37H46N4O5S — CID 11767508

IUPACmethyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
SMILESC/C=C(\NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C37H46N4O5S/c1-7-29(33(42)41-32(25(4)5)36(45)46-6)39-34(43)30(40-35(44)31(38)24(2)3)23-47-37(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h7-22,24-25,30-32H,23,38H2,1-6H3,(H,39,43)(H,40,44)(H,41,42)/b29-7-/t30-,31-,32+/m1/s1
InChIKeyRGBDURTWMYFVBO-PLYWUDRUSA-N
MW658.87 g/mol
LogP4.51
Rot. Bonds15

About methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate (PubChem CID 11767508) has the molecular formula C37H46N4O5S and a molecular weight of 658.87 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
PubChem CID11767508
Molecular FormulaC37H46N4O5S
Molecular Weight658.87 g/mol
Exact Mass658.32
IUPAC Namemethyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
SMILESC/C=C(\NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C37H46N4O5S/c1-7-29(33(42)41-32(25(4)5)36(45)46-6)39-34(43)30(40-35(44)31(38)24(2)3)23-47-37(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h7-22,24-25,30-32H,23,38H2,1-6H3,(H,39,43)(H,40,44)(H,41,42)/b29-7-/t30-,31-,32+/m1/s1
InChIKeyRGBDURTWMYFVBO-PLYWUDRUSA-N
XLogP4.51
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate
CID 24795272
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 160517731
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
methyl (2S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylprop-2-enoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 134826483
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708247
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708240

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate (CID 11767508) is methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate is C/C=C(\NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is RGBDURTWMYFVBO-PLYWUDRUSA-N. The full InChI is InChI=1S/C37H46N4O5S/c1-7-29(33(42)41-32(25(4)5)36(45)46-6)39-34(43)30(40-35(44)31(38)24(2)3)23-47-37(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h7-22,24-25,30-32H,23,38H2,1-6H3,(H,39,43)(H,40,44)(H,41,42)/b29-7-/t30-,31-,32+/m1/s1.
What are the key properties of methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 658.87 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11767508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).