propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate

C24H35N4O8P — CID 126555385

IUPACpropan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(NP(=O)(NC(CCC(=O)/C=N/[H])C(=O)OC(C)C)Oc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C24H35N4O8P/c1-16(2)34-23(31)21(12-10-18(29)14-25)27-37(33,36-20-8-6-5-7-9-20)28-22(13-11-19(30)15-26)24(32)35-17(3)4/h5-9,14-17,21-22,25-26H,10-13H2,1-4H3,(H2,27,28,33)/b25-14+,26-15+
InChIKeyGXEBCLIWMWRYPT-LVSXPEEVSA-N
MW538.54 g/mol
LogP2.99
Rot. Bonds18

About propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate

propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate (PubChem CID 126555385) has the molecular formula C24H35N4O8P and a molecular weight of 538.54 g/mol. Its IUPAC name is propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate
PubChem CID126555385
Molecular FormulaC24H35N4O8P
Molecular Weight538.54 g/mol
Exact Mass538.22
IUPAC Namepropan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(NP(=O)(NC(CCC(=O)/C=N/[H])C(=O)OC(C)C)Oc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C24H35N4O8P/c1-16(2)34-23(31)21(12-10-18(29)14-25)27-37(33,36-20-8-6-5-7-9-20)28-22(13-11-19(30)15-26)24(32)35-17(3)4/h5-9,14-17,21-22,25-26H,10-13H2,1-4H3,(H2,27,28,33)/b25-14+,26-15+
InChIKeyGXEBCLIWMWRYPT-LVSXPEEVSA-N
XLogP2.99
TPSA184.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate (CID 126555385) is propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CCC(NP(=O)(NC(CCC(=O)/C=N/[H])C(=O)OC(C)C)Oc1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate?
The InChIKey is GXEBCLIWMWRYPT-LVSXPEEVSA-N. The full InChI is InChI=1S/C24H35N4O8P/c1-16(2)34-23(31)21(12-10-18(29)14-25)27-37(33,36-20-8-6-5-7-9-20)28-22(13-11-19(30)15-26)24(32)35-17(3)4/h5-9,14-17,21-22,25-26H,10-13H2,1-4H3,(H2,27,28,33)/b25-14+,26-15+.
What are the key properties of propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate?
propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate has a molecular weight of 538.54 g/mol, XLogP of 2.99, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate is sourced from PubChem (CID 126555385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).