[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

C38H50N6O12S4 — CID 135980707

IUPAC[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
SMILESCSc1sc(/C(N)=N\C(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2NC(=O)COS(C)(=O)=O)c1
InChIInChI=1S/C38H50N6O12S4/c1-21-16-23(40-32(43-34(47)55-37(5,6)7)44-35(48)56-38(8,9)10)18-25(41-28(45)20-53-59(12,49)50)29(21)22-14-13-15-24(17-22)60(51,52)27-19-26(58-31(27)57-11)30(39)42-33(46)54-36(2,3)4/h13-19H,20H2,1-12H3,(H,41,45)(H2,39,42,46)(H2,40,43,44,47,48)
InChIKeyJZMPNBSOTAMYGI-UHFFFAOYSA-N
MW911.12 g/mol
LogP6.87
Rot. Bonds10

About [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

[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 (PubChem CID 135980707) has the molecular formula C38H50N6O12S4 and a molecular weight of 911.12 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135980707
Molecular FormulaC38H50N6O12S4
Molecular Weight911.12 g/mol
Exact Mass910.24
IUPAC Name[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
SMILESCSc1sc(/C(N)=N\C(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2NC(=O)COS(C)(=O)=O)c1
InChIInChI=1S/C38H50N6O12S4/c1-21-16-23(40-32(43-34(47)55-37(5,6)7)44-35(48)56-38(8,9)10)18-25(41-28(45)20-53-59(12,49)50)29(21)22-14-13-15-24(17-22)60(51,52)27-19-26(58-31(27)57-11)30(39)42-33(46)54-36(2,3)4/h13-19H,20H2,1-12H3,(H,41,45)(H2,39,42,46)(H2,40,43,44,47,48)
InChIKeyJZMPNBSOTAMYGI-UHFFFAOYSA-N
XLogP6.87
TPSA260.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.12
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSc1sc(/C(N)=N\C(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2NC(=O)COS(C)(=O)=O)c1.
What is the InChIKey of [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?
The InChIKey is JZMPNBSOTAMYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O12S4/c1-21-16-23(40-32(43-34(47)55-37(5,6)7)44-35(48)56-38(8,9)10)18-25(41-28(45)20-53-59(12,49)50)29(21)22-14-13-15-24(17-22)60(51,52)27-19-26(58-31(27)57-11)30(39)42-33(46)54-36(2,3)4/h13-19H,20H2,1-12H3,(H,41,45)(H2,39,42,46)(H2,40,43,44,47,48).
What are the key properties of [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?
[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 has a molecular weight of 911.12 g/mol, XLogP of 6.87, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135980707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).