[[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

C32H48N5O15P3 — CID 175636366

IUPAC[[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
SMILESCOc1cc2c(cc1N)C(C)=CC(C)(C)N2CCCC(=O)NC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(OC)OP(=O)(OC)OP(=O)(O)OC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C32H48N5O15P3/c1-21-18-32(2,3)37(26-17-27(45-4)25(33)16-24(21)26)15-9-11-28(38)34-14-8-10-22-19-36(31(40)35-30(22)39)29-13-12-23(50-29)20-49-54(43,47-6)52-55(44,48-7)51-53(41,42)46-5/h8,10,16-19,23,29H,9,11-15,20,33H2,1-7H3,(H,34,38)(H,41,42)(H,35,39,40)/b10-8+/t23-,29+,54?,55?/m0/s1
InChIKeyFSAPICYBQRDXBI-JUNSWRQWSA-N
MW835.68 g/mol
LogP4.72
Rot. Bonds19

About [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

[[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (PubChem CID 175636366) has the molecular formula C32H48N5O15P3 and a molecular weight of 835.68 g/mol. Its IUPAC name is [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
PubChem CID175636366
Molecular FormulaC32H48N5O15P3
Molecular Weight835.68 g/mol
Exact Mass835.24
IUPAC Name[[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
SMILESCOc1cc2c(cc1N)C(C)=CC(C)(C)N2CCCC(=O)NC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(OC)OP(=O)(OC)OP(=O)(O)OC)O2)c(=O)[nH]c1=O
InChIInChI=1S/C32H48N5O15P3/c1-21-18-32(2,3)37(26-17-27(45-4)25(33)16-24(21)26)15-9-11-28(38)34-14-8-10-22-19-36(31(40)35-30(22)39)29-13-12-23(50-29)20-49-54(43,47-6)52-55(44,48-7)51-53(41,42)46-5/h8,10,16-19,23,29H,9,11-15,20,33H2,1-7H3,(H,34,38)(H,41,42)(H,35,39,40)/b10-8+/t23-,29+,54?,55?/m0/s1
InChIKeyFSAPICYBQRDXBI-JUNSWRQWSA-N
XLogP4.72
TPSA258.50 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.68
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The IUPAC name of [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (CID 175636366) is [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.
What is the SMILES notation for [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The canonical SMILES for [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is COc1cc2c(cc1N)C(C)=CC(C)(C)N2CCCC(=O)NC/C=C/c1cn([C@H]2CC[C@@H](COP(=O)(OC)OP(=O)(OC)OP(=O)(O)OC)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The InChIKey is FSAPICYBQRDXBI-JUNSWRQWSA-N. The full InChI is InChI=1S/C32H48N5O15P3/c1-21-18-32(2,3)37(26-17-27(45-4)25(33)16-24(21)26)15-9-11-28(38)34-14-8-10-22-19-36(31(40)35-30(22)39)29-13-12-23(50-29)20-49-54(43,47-6)52-55(44,48-7)51-53(41,42)46-5/h8,10,16-19,23,29H,9,11-15,20,33H2,1-7H3,(H,34,38)(H,41,42)(H,35,39,40)/b10-8+/t23-,29+,54?,55?/m0/s1.
What are the key properties of [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
[[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate has a molecular weight of 835.68 g/mol, XLogP of 4.72, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-[5-[(E)-3-[4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 175636366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).