N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide

C34H35N7O5S2 — CID 123428608

IUPACN-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(NC(=O)C(C)NC(C)(C)C(=O)C(C)NC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(NC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C34H35N7O5S2/c1-18(37-32(45)21-6-12-25-27(14-21)47-16-35-25)29(42)34(4,5)41-20(3)31(44)38-19(2)30(43)39-23-8-10-24(11-9-23)40-33(46)22-7-13-26-28(15-22)48-17-36-26/h6-20,41H,1-5H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)
InChIKeyZESIYAFNHUABJG-UHFFFAOYSA-N
MW685.83 g/mol
LogP4.75
Rot. Bonds12

About N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide

N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 123428608) has the molecular formula C34H35N7O5S2 and a molecular weight of 685.83 g/mol. Its IUPAC name is N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID123428608
Molecular FormulaC34H35N7O5S2
Molecular Weight685.83 g/mol
Exact Mass685.21
IUPAC NameN-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(NC(=O)C(C)NC(C)(C)C(=O)C(C)NC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(NC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C34H35N7O5S2/c1-18(37-32(45)21-6-12-25-27(14-21)47-16-35-25)29(42)34(4,5)41-20(3)31(44)38-19(2)30(43)39-23-8-10-24(11-9-23)40-33(46)22-7-13-26-28(15-22)48-17-36-26/h6-20,41H,1-5H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)
InChIKeyZESIYAFNHUABJG-UHFFFAOYSA-N
XLogP4.75
TPSA171.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.83
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 123428608) is N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide is CC(NC(=O)C(C)NC(C)(C)C(=O)C(C)NC(=O)c1ccc2ncsc2c1)C(=O)Nc1ccc(NC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZESIYAFNHUABJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5S2/c1-18(37-32(45)21-6-12-25-27(14-21)47-16-35-25)29(42)34(4,5)41-20(3)31(44)38-19(2)30(43)39-23-8-10-24(11-9-23)40-33(46)22-7-13-26-28(15-22)48-17-36-26/h6-20,41H,1-5H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46).
What are the key properties of N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide?
N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 685.83 g/mol, XLogP of 4.75, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[4-(1,3-benzothiazole-6-carbonylamino)-2-methyl-3-oxopentan-2-yl]amino]propanoylamino]propanoylamino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 123428608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).