N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen

C30H45N5O3 — CID 176578829

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen (PubChem CID 176578829) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
• PubChem CID: 176578829
• Molecular Formula: C30H45N5O3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.35
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ncccn3)C2)c1)C1CCCCC1.[H][H].[H][H]
• InChI: InChI=1S/C30H41N5O3.2H2/c1-21(2)29(37)28(22-9-4-3-5-10-22)34-30(38)24-12-6-11-23(17-24)25-13-7-16-35(20-25)27(36)19-31-18-26-32-14-8-15-33-26;;/h6,8,11-12,14-15,17,21-22,25,28,31H,3-5,7,9-10,13,16,18-20H2,1-2H3,(H,34,38);2*1H/t25?,28-;;/m1../s1
• InChIKey: QVGSSUCXSHFMRP-CUBKHKQVSA-N
• XLogP: 4.37
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen (CID 176578829) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ncccn3)C2)c1)C1CCCCC1.[H][H].[H][H].

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

The InChIKey is QVGSSUCXSHFMRP-CUBKHKQVSA-N. The full InChI is InChI=1S/C30H41N5O3.2H2/c1-21(2)29(37)28(22-9-4-3-5-10-22)34-30(38)24-12-6-11-23(17-24)25-13-7-16-35(20-25)27(36)19-31-18-26-32-14-8-15-33-26;;/h6,8,11-12,14-15,17,21-22,25,28,31H,3-5,7,9-10,13,16,18-20H2,1-2H3,(H,34,38);2*1H/t25?,28-;;/m1../s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen has a molecular weight of 523.72 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 176578829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).