4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide

C35H42N6O5S — CID 11467966

IUPAC4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide
SMILESCCNS(=O)(=O)c1cccc(CNC(=O)c2ccc(CNC(=O)Cc3cccc(C[C@@H](C)NC[C@H](O)c4ccc(N)nc4)c3)cc2)c1
InChIInChI=1S/C35H42N6O5S/c1-3-41-47(45,46)31-9-5-8-28(18-31)21-40-35(44)29-12-10-25(11-13-29)20-39-34(43)19-27-7-4-6-26(17-27)16-24(2)37-23-32(42)30-14-15-33(36)38-22-30/h4-15,17-18,22,24,32,37,41-42H,3,16,19-21,23H2,1-2H3,(H2,36,38)(H,39,43)(H,40,44)/t24-,32+/m1/s1
InChIKeyLVQYKWVLVGOCMD-QNLPTKCRSA-N
MW658.83 g/mol
LogP3.01
Rot. Bonds16

About 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide

4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide (PubChem CID 11467966) has the molecular formula C35H42N6O5S and a molecular weight of 658.83 g/mol. Its IUPAC name is 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide
PubChem CID11467966
Molecular FormulaC35H42N6O5S
Molecular Weight658.83 g/mol
Exact Mass658.29
IUPAC Name4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide
SMILESCCNS(=O)(=O)c1cccc(CNC(=O)c2ccc(CNC(=O)Cc3cccc(C[C@@H](C)NC[C@H](O)c4ccc(N)nc4)c3)cc2)c1
InChIInChI=1S/C35H42N6O5S/c1-3-41-47(45,46)31-9-5-8-28(18-31)21-40-35(44)29-12-10-25(11-13-29)20-39-34(43)19-27-7-4-6-26(17-27)16-24(2)37-23-32(42)30-14-15-33(36)38-22-30/h4-15,17-18,22,24,32,37,41-42H,3,16,19-21,23H2,1-2H3,(H2,36,38)(H,39,43)(H,40,44)/t24-,32+/m1/s1
InChIKeyLVQYKWVLVGOCMD-QNLPTKCRSA-N
XLogP3.01
TPSA175.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide (CID 11467966) is 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide is CCNS(=O)(=O)c1cccc(CNC(=O)c2ccc(CNC(=O)Cc3cccc(C[C@@H](C)NC[C@H](O)c4ccc(N)nc4)c3)cc2)c1.
What is the InChIKey of 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide?
The InChIKey is LVQYKWVLVGOCMD-QNLPTKCRSA-N. The full InChI is InChI=1S/C35H42N6O5S/c1-3-41-47(45,46)31-9-5-8-28(18-31)21-40-35(44)29-12-10-25(11-13-29)20-39-34(43)19-27-7-4-6-26(17-27)16-24(2)37-23-32(42)30-14-15-33(36)38-22-30/h4-15,17-18,22,24,32,37,41-42H,3,16,19-21,23H2,1-2H3,(H2,36,38)(H,39,43)(H,40,44)/t24-,32+/m1/s1.
What are the key properties of 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide?
4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide has a molecular weight of 658.83 g/mol, XLogP of 3.01, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[3-(ethylsulfamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 11467966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).