prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate

C46H64Cl2N4O9Si — CID 140693487

IUPACprop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate
SMILESC=CCOC(=O)CC/C(C)=C/CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C46H64Cl2N4O9Si/c1-13-24-58-39(53)23-20-29(2)17-16-25-59-40(54)28-36(31-21-22-38(34(47)26-31)61-62(11,12)46(7,8)9)51-42(55)37(27-33-32-18-14-15-19-35(32)50-41(33)48)52(10)43(56)30(3)49-44(57)60-45(4,5)6/h13-15,17-19,21-22,26,30,36-37,50H,1,16,20,23-25,27-28H2,2-12H3,(H,49,57)(H,51,55)/b29-17+/t30-,36+,37+/m0/s1
InChIKeyXUGVFHLWACZIHZ-DXUSPSOWSA-N
MW916.03 g/mol
LogP9.78
Rot. Bonds20

About prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate

prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate (PubChem CID 140693487) has the molecular formula C46H64Cl2N4O9Si and a molecular weight of 916.03 g/mol. Its IUPAC name is prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate
PubChem CID140693487
Molecular FormulaC46H64Cl2N4O9Si
Molecular Weight916.03 g/mol
Exact Mass914.38
IUPAC Nameprop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate
SMILESC=CCOC(=O)CC/C(C)=C/CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C46H64Cl2N4O9Si/c1-13-24-58-39(53)23-20-29(2)17-16-25-59-40(54)28-36(31-21-22-38(34(47)26-31)61-62(11,12)46(7,8)9)51-42(55)37(27-33-32-18-14-15-19-35(32)50-41(33)48)52(10)43(56)30(3)49-44(57)60-45(4,5)6/h13-15,17-19,21-22,26,30,36-37,50H,1,16,20,23-25,27-28H2,2-12H3,(H,49,57)(H,51,55)/b29-17+/t30-,36+,37+/m0/s1
InChIKeyXUGVFHLWACZIHZ-DXUSPSOWSA-N
XLogP9.78
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.03
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 11050684
methyl 3-[[2-[2-aminopropanoyl(methyl)amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 73311177
methyl 3-(1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 169438929
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 162704000
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
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18049431
prop-2-enyl (2S)-3-methyl-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 11733699
tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
CID 126504110

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate?
The IUPAC name of prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate (CID 140693487) is prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate.
What is the SMILES notation for prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate?
The canonical SMILES for prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate is C=CCOC(=O)CC/C(C)=C/CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1.
What is the InChIKey of prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate?
The InChIKey is XUGVFHLWACZIHZ-DXUSPSOWSA-N. The full InChI is InChI=1S/C46H64Cl2N4O9Si/c1-13-24-58-39(53)23-20-29(2)17-16-25-59-40(54)28-36(31-21-22-38(34(47)26-31)61-62(11,12)46(7,8)9)51-42(55)37(27-33-32-18-14-15-19-35(32)50-41(33)48)52(10)43(56)30(3)49-44(57)60-45(4,5)6/h13-15,17-19,21-22,26,30,36-37,50H,1,16,20,23-25,27-28H2,2-12H3,(H,49,57)(H,51,55)/b29-17+/t30-,36+,37+/m0/s1.
What are the key properties of prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate?
prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate has a molecular weight of 916.03 g/mol, XLogP of 9.78, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-7-[(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-3-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]oxy-4-methylhept-4-enoate is sourced from PubChem (CID 140693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).