3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide

C47H46N6O4 — CID 5327549

IUPAC3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)c2)nc1
InChIInChI=1S/C47H46N6O4/c1-32-19-23-42(48-28-32)50-45(55)38-17-9-15-36(25-38)30-52-40(22-21-34-11-5-3-6-12-34)44(54)41(27-35-13-7-4-8-14-35)53(47(52)57)31-37-16-10-18-39(26-37)46(56)51-43-24-20-33(2)29-49-43/h3-20,23-26,28-29,40-41,44,54H,21-22,27,30-31H2,1-2H3,(H,48,50,55)(H,49,51,56)/t40-,41-,44-/m1/s1
InChIKeySXPVUUNIEQEZAM-DFFQZVHSSA-N
MW758.92 g/mol
LogP8.01
Rot. Bonds13

About 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide

3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide (PubChem CID 5327549) has the molecular formula C47H46N6O4 and a molecular weight of 758.92 g/mol. Its IUPAC name is 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
PubChem CID5327549
Molecular FormulaC47H46N6O4
Molecular Weight758.92 g/mol
Exact Mass758.36
IUPAC Name3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)c2)nc1
InChIInChI=1S/C47H46N6O4/c1-32-19-23-42(48-28-32)50-45(55)38-17-9-15-36(25-38)30-52-40(22-21-34-11-5-3-6-12-34)44(54)41(27-35-13-7-4-8-14-35)53(47(52)57)31-37-16-10-18-39(26-37)46(56)51-43-24-20-33(2)29-49-43/h3-20,23-26,28-29,40-41,44,54H,21-22,27,30-31H2,1-2H3,(H,48,50,55)(H,49,51,56)/t40-,41-,44-/m1/s1
InChIKeySXPVUUNIEQEZAM-DFFQZVHSSA-N
XLogP8.01
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide (CID 5327549) is 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)c2)nc1.
What is the InChIKey of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is SXPVUUNIEQEZAM-DFFQZVHSSA-N. The full InChI is InChI=1S/C47H46N6O4/c1-32-19-23-42(48-28-32)50-45(55)38-17-9-15-36(25-38)30-52-40(22-21-34-11-5-3-6-12-34)44(54)41(27-35-13-7-4-8-14-35)53(47(52)57)31-37-16-10-18-39(26-37)46(56)51-43-24-20-33(2)29-49-43/h3-20,23-26,28-29,40-41,44,54H,21-22,27,30-31H2,1-2H3,(H,48,50,55)(H,49,51,56)/t40-,41-,44-/m1/s1.
What are the key properties of 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?
3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 758.92 g/mol, XLogP of 8.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 5327549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).