3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

C35H36N4O6 — CID 71463529

IUPAC3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)C(=O)CNC(=O)Cc2cccc(-c3ccccn3)c2)cc1OC
InChIInChI=1S/C35H36N4O6/c1-23(30(40)22-37-33(41)20-25-12-9-13-26(18-25)28-14-7-8-17-36-28)38-35(43)29(19-24-10-5-4-6-11-24)39-34(42)27-15-16-31(44-2)32(21-27)45-3/h4-18,21,23,29H,19-20,22H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)/t23?,29-/m0/s1
InChIKeyVATUNEJZRCRIRK-IZCXSWDTSA-N
MW608.70 g/mol
LogP3.54
Rot. Bonds14

About 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (PubChem CID 71463529) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
PubChem CID71463529
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)C(=O)CNC(=O)Cc2cccc(-c3ccccn3)c2)cc1OC
InChIInChI=1S/C35H36N4O6/c1-23(30(40)22-37-33(41)20-25-12-9-13-26(18-25)28-14-7-8-17-36-28)38-35(43)29(19-24-10-5-4-6-11-24)39-34(42)27-15-16-31(44-2)32(21-27)45-3/h4-18,21,23,29H,19-20,22H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)/t23?,29-/m0/s1
InChIKeyVATUNEJZRCRIRK-IZCXSWDTSA-N
XLogP3.54
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (CID 71463529) is 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)C(=O)CNC(=O)Cc2cccc(-c3ccccn3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The InChIKey is VATUNEJZRCRIRK-IZCXSWDTSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-23(30(40)22-37-33(41)20-25-12-9-13-26(18-25)28-14-7-8-17-36-28)38-35(43)29(19-24-10-5-4-6-11-24)39-34(42)27-15-16-31(44-2)32(21-27)45-3/h4-18,21,23,29H,19-20,22H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)/t23?,29-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide has a molecular weight of 608.70 g/mol, XLogP of 3.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2S)-1-oxo-1-[[3-oxo-4-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]butan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 71463529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).