3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide

C32H28N4O4S — CID 162351438

IUPAC3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
SMILESCOc1ccc(NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc4scnc4c3)c2)cc1
InChIInChI=1S/C32H28N4O4S/c1-36(25-13-16-29-27(19-25)33-20-41-29)32(39)28(17-21-7-4-3-5-8-21)35-31(38)23-10-6-9-22(18-23)30(37)34-24-11-14-26(40-2)15-12-24/h3-16,18-20,28H,17H2,1-2H3,(H,34,37)(H,35,38)/t28-/m0/s1
InChIKeyVOLIBJDICVSJPN-NDEPHWFRSA-N
MW564.67 g/mol
LogP5.56
Rot. Bonds9

About 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide (PubChem CID 162351438) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
PubChem CID162351438
Molecular FormulaC32H28N4O4S
Molecular Weight564.67 g/mol
Exact Mass564.18
IUPAC Name3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
SMILESCOc1ccc(NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc4scnc4c3)c2)cc1
InChIInChI=1S/C32H28N4O4S/c1-36(25-13-16-29-27(19-25)33-20-41-29)32(39)28(17-21-7-4-3-5-8-21)35-31(38)23-10-6-9-22(18-23)30(37)34-24-11-14-26(40-2)15-12-24/h3-16,18-20,28H,17H2,1-2H3,(H,34,37)(H,35,38)/t28-/m0/s1
InChIKeyVOLIBJDICVSJPN-NDEPHWFRSA-N
XLogP5.56
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide (CID 162351438) is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide is COc1ccc(NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc4scnc4c3)c2)cc1.
What is the InChIKey of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide?
The InChIKey is VOLIBJDICVSJPN-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-36(25-13-16-29-27(19-25)33-20-41-29)32(39)28(17-21-7-4-3-5-8-21)35-31(38)23-10-6-9-22(18-23)30(37)34-24-11-14-26(40-2)15-12-24/h3-16,18-20,28H,17H2,1-2H3,(H,34,37)(H,35,38)/t28-/m0/s1.
What are the key properties of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide?
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide has a molecular weight of 564.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 162351438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).