propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate

C26H38N3O8P — CID 177364816

About propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate

propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate (PubChem CID 177364816) has the molecular formula C26H38N3O8P and a molecular weight of 551.58 g/mol. Its IUPAC name is propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate.

Molecular Properties

• Compound Name: propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate
• PubChem CID: 177364816
• Molecular Formula: C26H38N3O8P
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.24
• IUPAC Name: propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate
• SMILES: CC(C)(O)O.COC(CCc1ccnc2[nH]ccc12)CO[P@@](=O)(NCC(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C23H30N3O6P.C3H8O2/c1-17(2)31-22(27)15-26-33(28,32-19-7-5-4-6-8-19)30-16-20(29-3)10-9-18-11-13-24-23-21(18)12-14-25-23;1-3(2,4)5/h4-8,11-14,17,20H,9-10,15-16H2,1-3H3,(H,24,25)(H,26,28);4-5H,1-2H3/t20?,33-;/m0./s1
• InChIKey: IOIGMNCAUGLZHK-MCBLWXHZSA-N
• XLogP: 3.96
• TPSA: 152.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate?

The IUPAC name of propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate (CID 177364816) is propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate.

What is the SMILES notation for propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate?

The canonical SMILES for propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate is CC(C)(O)O.COC(CCc1ccnc2[nH]ccc12)CO[P@@](=O)(NCC(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate?

The InChIKey is IOIGMNCAUGLZHK-MCBLWXHZSA-N. The full InChI is InChI=1S/C23H30N3O6P.C3H8O2/c1-17(2)31-22(27)15-26-33(28,32-19-7-5-4-6-8-19)30-16-20(29-3)10-9-18-11-13-24-23-21(18)12-14-25-23;1-3(2,4)5/h4-8,11-14,17,20H,9-10,15-16H2,1-3H3,(H,24,25)(H,26,28);4-5H,1-2H3/t20?,33-;/m0./s1.

What are the key properties of propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate?

propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate has a molecular weight of 551.58 g/mol, XLogP of 3.96, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propane-2,2-diol;propan-2-yl 2-[[[2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butoxy]-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 177364816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).