[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid

C40H48N8O9S3 — CID 172768561

IUPAC[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3NC(=O)NCCNc3ccccc3)c2)c(SC)s1
InChIInChI=1S/C40H48N8O9S3/c1-23-19-26(44-34(47-37(52)56-39(2,3)4)48-38(53)57-40(5,6)7)21-28(45-35(49)43-18-17-42-25-14-10-9-11-15-25)31(23)24-13-12-16-27(20-24)60(54,55)30-22-29(59-33(30)58-8)32(41)46-36(50)51/h9-16,19-22,42H,17-18H2,1-8H3,(H2,41,46)(H,50,51)(H2,43,45,49)(H2,44,47,48,52,53)
InChIKeyMQKJTMDFXVTGPZ-UHFFFAOYSA-N
MW881.07 g/mol
LogP8.14
Rot. Bonds11

About [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid

[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid (PubChem CID 172768561) has the molecular formula C40H48N8O9S3 and a molecular weight of 881.07 g/mol. Its IUPAC name is [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
PubChem CID172768561
Molecular FormulaC40H48N8O9S3
Molecular Weight881.07 g/mol
Exact Mass880.27
IUPAC Name[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3NC(=O)NCCNc3ccccc3)c2)c(SC)s1
InChIInChI=1S/C40H48N8O9S3/c1-23-19-26(44-34(47-37(52)56-39(2,3)4)48-38(53)57-40(5,6)7)21-28(45-35(49)43-18-17-42-25-14-10-9-11-15-25)31(23)24-13-12-16-27(20-24)60(54,55)30-22-29(59-33(30)58-8)32(41)46-36(50)51/h9-16,19-22,42H,17-18H2,1-8H3,(H2,41,46)(H,50,51)(H2,43,45,49)(H2,44,47,48,52,53)
InChIKeyMQKJTMDFXVTGPZ-UHFFFAOYSA-N
XLogP8.14
TPSA249.50 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500881.07
LogP ≤ 58.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
The IUPAC name of [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) is [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid.
What is the SMILES notation for [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
The canonical SMILES for [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3NC(=O)NCCNc3ccccc3)c2)c(SC)s1.
What is the InChIKey of [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
The InChIKey is MQKJTMDFXVTGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O9S3/c1-23-19-26(44-34(47-37(52)56-39(2,3)4)48-38(53)57-40(5,6)7)21-28(45-35(49)43-18-17-42-25-14-10-9-11-15-25)31(23)24-13-12-16-27(20-24)60(54,55)30-22-29(59-33(30)58-8)32(41)46-36(50)51/h9-16,19-22,42H,17-18H2,1-8H3,(H2,41,46)(H,50,51)(H2,43,45,49)(H2,44,47,48,52,53).
What are the key properties of [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid has a molecular weight of 881.07 g/mol, XLogP of 8.14, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid is sourced from PubChem (CID 172768561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).