N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide

C36H53N5O4 — CID 73346113

IUPACN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Cc1ccc(C(C)C(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)cc1
InChIInChI=1S/C36H53N5O4/c1-24(2)22-29-8-10-30(11-9-29)25(3)36(45)41-20-16-28(17-21-41)7-5-6-27-14-18-40(19-15-27)32-13-12-31(23-38-32)35(44)39-33(26(4)42)34(37)43/h8-13,23-28,33,42H,5-7,14-22H2,1-4H3,(H2,37,43)(H,39,44)
InChIKeyQERGZKCOSZINMH-UHFFFAOYSA-N
MW619.85 g/mol
LogP4.67
Rot. Bonds13

About N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide

N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 73346113) has the molecular formula C36H53N5O4 and a molecular weight of 619.85 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID73346113
Molecular FormulaC36H53N5O4
Molecular Weight619.85 g/mol
Exact Mass619.41
IUPAC NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)Cc1ccc(C(C)C(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)cc1
InChIInChI=1S/C36H53N5O4/c1-24(2)22-29-8-10-30(11-9-29)25(3)36(45)41-20-16-28(17-21-41)7-5-6-27-14-18-40(19-15-27)32-13-12-31(23-38-32)35(44)39-33(26(4)42)34(37)43/h8-13,23-28,33,42H,5-7,14-22H2,1-4H3,(H2,37,43)(H,39,44)
InChIKeyQERGZKCOSZINMH-UHFFFAOYSA-N
XLogP4.67
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.85
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 73346113) is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide is CC(C)Cc1ccc(C(C)C(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)cc1.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is QERGZKCOSZINMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O4/c1-24(2)22-29-8-10-30(11-9-29)25(3)36(45)41-20-16-28(17-21-41)7-5-6-27-14-18-40(19-15-27)32-13-12-31(23-38-32)35(44)39-33(26(4)42)34(37)43/h8-13,23-28,33,42H,5-7,14-22H2,1-4H3,(H2,37,43)(H,39,44).
What are the key properties of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide?
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 619.85 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 73346113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).