(2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid

C35H48N6O4 — CID 58149628

About (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid

(2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid (PubChem CID 58149628) has the molecular formula C35H48N6O4 and a molecular weight of 616.81 g/mol. Its IUPAC name is (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
• PubChem CID: 58149628
• Molecular Formula: C35H48N6O4
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.37
• IUPAC Name: (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
• SMILES: Cc1nc(NC[C@H](CC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
• InChI: InChI=1S/C35H48N6O4/c1-21-31(37-19-28(34(43)44)15-30(42)45-20-35-16-23-12-24(17-35)14-25(13-23)18-35)38-22(2)39-33(21)41-10-7-26(8-11-41)29-6-5-27-4-3-9-36-32(27)40-29/h5-6,23-26,28H,3-4,7-20H2,1-2H3,(H,36,40)(H,43,44)(H,37,38,39)/t23?,24?,25?,28-,35?/m0/s1
• InChIKey: XLJPSIBXDTVWDW-QQWOVLQTSA-N
• XLogP: 5.49
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid (CID 58149628) is (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid is Cc1nc(NC[C@H](CC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.

What is the InChIKey of (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?

The InChIKey is XLJPSIBXDTVWDW-QQWOVLQTSA-N. The full InChI is InChI=1S/C35H48N6O4/c1-21-31(37-19-28(34(43)44)15-30(42)45-20-35-16-23-12-24(17-35)14-25(13-23)18-35)38-22(2)39-33(21)41-10-7-26(8-11-41)29-6-5-27-4-3-9-36-32(27)40-29/h5-6,23-26,28H,3-4,7-20H2,1-2H3,(H,36,40)(H,43,44)(H,37,38,39)/t23?,24?,25?,28-,35?/m0/s1.

What are the key properties of (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid?

(2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid has a molecular weight of 616.81 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 58149628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).