N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide

C38H46N6O2 — CID 67197864

IUPACN-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(N(CCc2ccccn2)Cc2cccc(CNCc3ccccn3)c2)CC1
InChIInChI=1S/C38H46N6O2/c1-29(2)36(42-37(45)32-13-4-3-5-14-32)38(46)43-23-18-35(19-24-43)44(22-17-33-15-6-8-20-40-33)28-31-12-10-11-30(25-31)26-39-27-34-16-7-9-21-41-34/h3-16,20-21,25,29,35-36,39H,17-19,22-24,26-28H2,1-2H3,(H,42,45)/t36-/m0/s1
InChIKeyVKDHBCBGBPBMJS-BHVANESWSA-N
MW618.83 g/mol
LogP5.26
Rot. Bonds14

About N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide

N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide (PubChem CID 67197864) has the molecular formula C38H46N6O2 and a molecular weight of 618.83 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide
PubChem CID67197864
Molecular FormulaC38H46N6O2
Molecular Weight618.83 g/mol
Exact Mass618.37
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(N(CCc2ccccn2)Cc2cccc(CNCc3ccccn3)c2)CC1
InChIInChI=1S/C38H46N6O2/c1-29(2)36(42-37(45)32-13-4-3-5-14-32)38(46)43-23-18-35(19-24-43)44(22-17-33-15-6-8-20-40-33)28-31-12-10-11-30(25-31)26-39-27-34-16-7-9-21-41-34/h3-16,20-21,25,29,35-36,39H,17-19,22-24,26-28H2,1-2H3,(H,42,45)/t36-/m0/s1
InChIKeyVKDHBCBGBPBMJS-BHVANESWSA-N
XLogP5.26
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide (CID 67197864) is N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(N(CCc2ccccn2)Cc2cccc(CNCc3ccccn3)c2)CC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide?
The InChIKey is VKDHBCBGBPBMJS-BHVANESWSA-N. The full InChI is InChI=1S/C38H46N6O2/c1-29(2)36(42-37(45)32-13-4-3-5-14-32)38(46)43-23-18-35(19-24-43)44(22-17-33-15-6-8-20-40-33)28-31-12-10-11-30(25-31)26-39-27-34-16-7-9-21-41-34/h3-16,20-21,25,29,35-36,39H,17-19,22-24,26-28H2,1-2H3,(H,42,45)/t36-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide?
N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide has a molecular weight of 618.83 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[4-[2-pyridin-2-ylethyl-[[3-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]amino]piperidin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 67197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).