(2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid

C22H26N6O6 — CID 135625352

About (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid (PubChem CID 135625352) has the molecular formula C22H26N6O6 and a molecular weight of 470.49 g/mol. Its IUPAC name is (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid
• PubChem CID: 135625352
• Molecular Formula: C22H26N6O6
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.19
• IUPAC Name: (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC[C@H]1CN2
• InChI: InChI=1S/C22H26N6O6/c23-22-26-18-17(20(32)27-22)14-10-28(8-7-12(14)9-24-18)13-3-1-11(2-4-13)19(31)25-15(21(33)34)5-6-16(29)30/h1-4,12,14-15H,5-10H2,(H,25,31)(H,29,30)(H,33,34)(H4,23,24,26,27,32)/t12-,14-,15-/m0/s1
• InChIKey: MUNDNNLSVBKBJD-QEJZJMRPSA-N
• XLogP: 0.44
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid (CID 135625352) is (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC[C@H]1CN2.

What is the InChIKey of (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid?

The InChIKey is MUNDNNLSVBKBJD-QEJZJMRPSA-N. The full InChI is InChI=1S/C22H26N6O6/c23-22-26-18-17(20(32)27-22)14-10-28(8-7-12(14)9-24-18)13-3-1-11(2-4-13)19(31)25-15(21(33)34)5-6-16(29)30/h1-4,12,14-15H,5-10H2,(H,25,31)(H,29,30)(H,33,34)(H4,23,24,26,27,32)/t12-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 470.49 g/mol, XLogP of 0.44, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135625352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).