N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide

C37H47N5O4 — CID 73349156

IUPACN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O
InChIInChI=1S/C37H47N5O4/c1-26(43)35(36(38)45)40-37(46)32-14-15-33(39-25-32)41-20-16-27(17-21-41)6-5-7-28-18-22-42(23-19-28)34(44)24-29-10-12-31(13-11-29)30-8-3-2-4-9-30/h2-4,8-15,25-28,35,43H,5-7,16-24H2,1H3,(H2,38,45)(H,40,46)
InChIKeyVWWKCCKKPVCFSR-UHFFFAOYSA-N
MW625.81 g/mol
LogP4.58
Rot. Bonds12

About N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]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-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 73349156) has the molecular formula C37H47N5O4 and a molecular weight of 625.81 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]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-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID73349156
Molecular FormulaC37H47N5O4
Molecular Weight625.81 g/mol
Exact Mass625.36
IUPAC NameN-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O
InChIInChI=1S/C37H47N5O4/c1-26(43)35(36(38)45)40-37(46)32-14-15-33(39-25-32)41-20-16-27(17-21-41)6-5-7-28-18-22-42(23-19-28)34(44)24-29-10-12-31(13-11-29)30-8-3-2-4-9-30/h2-4,8-15,25-28,35,43H,5-7,16-24H2,1H3,(H2,38,45)(H,40,46)
InChIKeyVWWKCCKKPVCFSR-UHFFFAOYSA-N
XLogP4.58
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 54.58
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-phenylphenyl)acetyl]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-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 73349156) is N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]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-phenylphenyl)acetyl]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-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide is CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is VWWKCCKKPVCFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4/c1-26(43)35(36(38)45)40-37(46)32-14-15-33(39-25-32)41-20-16-27(17-21-41)6-5-7-28-18-22-42(23-19-28)34(44)24-29-10-12-31(13-11-29)30-8-3-2-4-9-30/h2-4,8-15,25-28,35,43H,5-7,16-24H2,1H3,(H2,38,45)(H,40,46).
What are the key properties of N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-6-[4-[3-[1-[2-(4-phenylphenyl)acetyl]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-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 625.81 g/mol, XLogP of 4.58, 12 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-phenylphenyl)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 73349156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).