(2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C54H61N5O21S — CID 177094624

IUPAC(2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1nc2c(cc1OC)CN(C(=O)CCC(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c1)C2
InChIInChI=1S/C54H61N5O21S/c1-74-36-25-39-30(24-40(81-39)34(60)9-14-46(66)67)22-37(36)76-19-6-20-77-52-38(75-2)23-31-26-58(27-33(31)57-52)43(63)13-15-47(68)78-28-29-8-10-35(79-54-50(71)48(69)49(70)51(80-54)53(72)73)32(21-29)56-42(62)16-17-55-41(61)7-4-3-5-18-59-44(64)11-12-45(59)65/h8,10-12,21-25,48-51,54,69-71H,3-7,9,13-20,26-28H2,1-2H3,(H,55,61)(H,56,62)(H,66,67)(H,72,73)/t48-,49-,50+,51-,54?/m0/s1
InChIKeyRVOPBGJBVZTOBS-ZVFXSPCISA-N
MW1148.16 g/mol
LogP2.78
Rot. Bonds30

About (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 177094624) has the molecular formula C54H61N5O21S and a molecular weight of 1148.16 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-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)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID177094624
Molecular FormulaC54H61N5O21S
Molecular Weight1148.16 g/mol
Exact Mass1147.36
IUPAC Name(2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1nc2c(cc1OC)CN(C(=O)CCC(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c1)C2
InChIInChI=1S/C54H61N5O21S/c1-74-36-25-39-30(24-40(81-39)34(60)9-14-46(66)67)22-37(36)76-19-6-20-77-52-38(75-2)23-31-26-58(27-33(31)57-52)43(63)13-15-47(68)78-28-29-8-10-35(79-54-50(71)48(69)49(70)51(80-54)53(72)73)32(21-29)56-42(62)16-17-55-41(61)7-4-3-5-18-59-44(64)11-12-45(59)65/h8,10-12,21-25,48-51,54,69-71H,3-7,9,13-20,26-28H2,1-2H3,(H,55,61)(H,56,62)(H,66,67)(H,72,73)/t48-,49-,50+,51-,54?/m0/s1
InChIKeyRVOPBGJBVZTOBS-ZVFXSPCISA-N
XLogP2.78
TPSA362.82 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.16
LogP ≤ 52.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-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)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 177094624) is (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-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)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-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)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1nc2c(cc1OC)CN(C(=O)CCC(=O)OCc1ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)C=CC3=O)c1)C2.
What is the InChIKey of (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RVOPBGJBVZTOBS-ZVFXSPCISA-N. The full InChI is InChI=1S/C54H61N5O21S/c1-74-36-25-39-30(24-40(81-39)34(60)9-14-46(66)67)22-37(36)76-19-6-20-77-52-38(75-2)23-31-26-58(27-33(31)57-52)43(63)13-15-47(68)78-28-29-8-10-35(79-54-50(71)48(69)49(70)51(80-54)53(72)73)32(21-29)56-42(62)16-17-55-41(61)7-4-3-5-18-59-44(64)11-12-45(59)65/h8,10-12,21-25,48-51,54,69-71H,3-7,9,13-20,26-28H2,1-2H3,(H,55,61)(H,56,62)(H,66,67)(H,72,73)/t48-,49-,50+,51-,54?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1148.16 g/mol, XLogP of 2.78, 30 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[4-[[4-[2-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoyl]oxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177094624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).