methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate

C36H41N3O6S — CID 24795272

IUPACmethyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate
SMILESC=CCOC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N/C(=C\C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C36H41N3O6S/c1-6-23-45-35(43)38-30(33(41)37-29(7-2)32(40)39-31(25(3)4)34(42)44-5)24-46-36(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h6-22,25,30-31H,1,23-24H2,2-5H3,(H,37,41)(H,38,43)(H,39,40)/b29-7-/t30-,31+/m1/s1
InChIKeyOZYLDGSWGUFVLN-BVGZHOGXSA-N
MW643.81 g/mol
LogP5.33
Rot. Bonds15

About methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate (PubChem CID 24795272) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate
PubChem CID24795272
Molecular FormulaC36H41N3O6S
Molecular Weight643.81 g/mol
Exact Mass643.27
IUPAC Namemethyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate
SMILESC=CCOC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N/C(=C\C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C36H41N3O6S/c1-6-23-45-35(43)38-30(33(41)37-29(7-2)32(40)39-31(25(3)4)34(42)44-5)24-46-36(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h6-22,25,30-31H,1,23-24H2,2-5H3,(H,37,41)(H,38,43)(H,39,40)/b29-7-/t30-,31+/m1/s1
InChIKeyOZYLDGSWGUFVLN-BVGZHOGXSA-N
XLogP5.33
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 11767508
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
[(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
prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate
CID 71573929
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
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
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
methyl (2S)-3-methyl-2-[[3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoyl]amino]butanoate
CID 134825275
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 87239603

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate (CID 24795272) is methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate is C=CCOC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N/C(=C\C)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate?
The InChIKey is OZYLDGSWGUFVLN-BVGZHOGXSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-6-23-45-35(43)38-30(33(41)37-29(7-2)32(40)39-31(25(3)4)34(42)44-5)24-46-36(26-17-11-8-12-18-26,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h6-22,25,30-31H,1,23-24H2,2-5H3,(H,37,41)(H,38,43)(H,39,40)/b29-7-/t30-,31+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate has a molecular weight of 643.81 g/mol, XLogP of 5.33, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(Z)-2-[[(2S)-2-(prop-2-enoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]butanoate is sourced from PubChem (CID 24795272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).