ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate

C39H55N5O9S3Si — CID 68953129

IUPACethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)Nc1cc(NC(=O)OCC[Si](C)(C)C)cc(C)c1-c1cccc(S(=O)(=O)c2cc(C(N)=NC(=O)OC(C)(C)C)sc2SC)c1
InChIInChI=1S/C39H55N5O9S3Si/c1-10-51-32(45)17-12-11-13-18-41-36(46)43-29-23-27(42-37(47)52-19-20-57(7,8)9)21-25(2)33(29)26-15-14-16-28(22-26)56(49,50)31-24-30(55-35(31)54-6)34(40)44-38(48)53-39(3,4)5/h14-16,21-24H,10-13,17-20H2,1-9H3,(H,42,47)(H2,40,44,48)(H2,41,43,46)
InChIKeyLGNSOQBPGYOVRC-UHFFFAOYSA-N
MW862.18 g/mol
LogP9.05
Rot. Bonds17

About ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate

ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate (PubChem CID 68953129) has the molecular formula C39H55N5O9S3Si and a molecular weight of 862.18 g/mol. Its IUPAC name is ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
PubChem CID68953129
Molecular FormulaC39H55N5O9S3Si
Molecular Weight862.18 g/mol
Exact Mass861.29
IUPAC Nameethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)Nc1cc(NC(=O)OCC[Si](C)(C)C)cc(C)c1-c1cccc(S(=O)(=O)c2cc(C(N)=NC(=O)OC(C)(C)C)sc2SC)c1
InChIInChI=1S/C39H55N5O9S3Si/c1-10-51-32(45)17-12-11-13-18-41-36(46)43-29-23-27(42-37(47)52-19-20-57(7,8)9)21-25(2)33(29)26-15-14-16-28(22-26)56(49,50)31-24-30(55-35(31)54-6)34(40)44-38(48)53-39(3,4)5/h14-16,21-24H,10-13,17-20H2,1-9H3,(H,42,47)(H2,40,44,48)(H2,41,43,46)
InChIKeyLGNSOQBPGYOVRC-UHFFFAOYSA-N
XLogP9.05
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.18
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate with MolForge

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Related Compounds

4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid
CID 142985664
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
CID 86590791
[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[3-[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]anilino]-2-oxoethyl] methanesulfonate
CID 135980707
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
CID 173202536
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
CID 87900315
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
CID 59733687
methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 10010840

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate?
The IUPAC name of ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate (CID 68953129) is ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate.
What is the SMILES notation for ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate?
The canonical SMILES for ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate is CCOC(=O)CCCCCNC(=O)Nc1cc(NC(=O)OCC[Si](C)(C)C)cc(C)c1-c1cccc(S(=O)(=O)c2cc(C(N)=NC(=O)OC(C)(C)C)sc2SC)c1.
What is the InChIKey of ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate?
The InChIKey is LGNSOQBPGYOVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N5O9S3Si/c1-10-51-32(45)17-12-11-13-18-41-36(46)43-29-23-27(42-37(47)52-19-20-57(7,8)9)21-25(2)33(29)26-15-14-16-28(22-26)56(49,50)31-24-30(55-35(31)54-6)34(40)44-38(48)53-39(3,4)5/h14-16,21-24H,10-13,17-20H2,1-9H3,(H,42,47)(H2,40,44,48)(H2,41,43,46).
What are the key properties of ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate?
ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate has a molecular weight of 862.18 g/mol, XLogP of 9.05, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate is sourced from PubChem (CID 68953129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).