(2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C51H59N7O15 — CID 176656355

IUPAC(2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCCCCN4C(=O)C=CC4=O)c3)nc3cc(Cc4ccccc4)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C51H59N7O15/c1-4-70-27-36-55-41-42(58(36)28-51(2,3)69)32-16-14-30(23-29-11-7-5-8-12-29)24-33(32)54-47(41)56-50(68)71-26-31-15-17-35(72-49-45(65)43(63)44(64)46(73-49)48(66)67)34(25-31)53-38(60)20-21-52-37(59)13-9-6-10-22-57-39(61)18-19-40(57)62/h5,7-8,11-12,14-19,24-25,43-46,49,63-65,69H,4,6,9-10,13,20-23,26-28H2,1-3H3,(H,52,59)(H,53,60)(H,66,67)(H,54,56,68)/t43-,44-,45+,46-,49+/m0/s1
InChIKeyHDBCOKQMRUOCDL-ARNHGASNSA-N
MW1010.07 g/mol
LogP3.43
Rot. Bonds23

About (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176656355) has the molecular formula C51H59N7O15 and a molecular weight of 1010.07 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID176656355
Molecular FormulaC51H59N7O15
Molecular Weight1010.07 g/mol
Exact Mass1009.41
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCCCCN4C(=O)C=CC4=O)c3)nc3cc(Cc4ccccc4)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C51H59N7O15/c1-4-70-27-36-55-41-42(58(36)28-51(2,3)69)32-16-14-30(23-29-11-7-5-8-12-29)24-33(32)54-47(41)56-50(68)71-26-31-15-17-35(72-49-45(65)43(63)44(64)46(73-49)48(66)67)34(25-31)53-38(60)20-21-52-37(59)13-9-6-10-22-57-39(61)18-19-40(57)62/h5,7-8,11-12,14-19,24-25,43-46,49,63-65,69H,4,6,9-10,13,20-23,26-28H2,1-3H3,(H,52,59)(H,53,60)(H,66,67)(H,54,56,68)/t43-,44-,45+,46-,49+/m0/s1
InChIKeyHDBCOKQMRUOCDL-ARNHGASNSA-N
XLogP3.43
TPSA310.53 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.07
LogP ≤ 53.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176656355) is (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCOCc1nc2c(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCCCCN4C(=O)C=CC4=O)c3)nc3cc(Cc4ccccc4)ccc3c2n1CC(C)(C)O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HDBCOKQMRUOCDL-ARNHGASNSA-N. The full InChI is InChI=1S/C51H59N7O15/c1-4-70-27-36-55-41-42(58(36)28-51(2,3)69)32-16-14-30(23-29-11-7-5-8-12-29)24-33(32)54-47(41)56-50(68)71-26-31-15-17-35(72-49-45(65)43(63)44(64)46(73-49)48(66)67)34(25-31)53-38(60)20-21-52-37(59)13-9-6-10-22-57-39(61)18-19-40(57)62/h5,7-8,11-12,14-19,24-25,43-46,49,63-65,69H,4,6,9-10,13,20-23,26-28H2,1-3H3,(H,52,59)(H,53,60)(H,66,67)(H,54,56,68)/t43-,44-,45+,46-,49+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1010.07 g/mol, XLogP of 3.43, 23 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[[7-benzyl-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176656355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).