(2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C54H58F3N8O15+ — CID 161254464

IUPAC(2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)nc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C5=C(C5)C4=O)c3)c21
InChIInChI=1S/C54H57F3N8O15/c1-62-27-36(31-6-7-38-32(24-31)10-13-64(38)42(68)23-29-3-2-4-33(21-29)54(55,56)57)43-48(58)60-28-63(49(43)62)26-30-5-8-39(79-53-46(71)44(69)45(70)47(80-53)52(74)75)37(22-30)61-41(67)9-12-59-40(66)11-15-76-17-19-78-20-18-77-16-14-65-50(72)34-25-35(34)51(65)73/h2-8,21-22,24,27-28,44-47,53,58,69-71H,9-20,23,25-26H2,1H3,(H3,59,61,66,67,74,75)/p+1/t44-,45-,46+,47-,53+/m0/s1
InChIKeyZFTOCTXQEYLSFF-FHPJUXRUSA-O
MW1116.09 g/mol
LogP1.53
Rot. Bonds24

About (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 161254464) has the molecular formula C54H58F3N8O15+ and a molecular weight of 1116.09 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID161254464
Molecular FormulaC54H58F3N8O15+
Molecular Weight1116.09 g/mol
Exact Mass1115.40
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)nc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C5=C(C5)C4=O)c3)c21
InChIInChI=1S/C54H57F3N8O15/c1-62-27-36(31-6-7-38-32(24-31)10-13-64(38)42(68)23-29-3-2-4-33(21-29)54(55,56)57)43-48(58)60-28-63(49(43)62)26-30-5-8-39(79-53-46(71)44(69)45(70)47(80-53)52(74)75)37(22-30)61-41(67)9-12-59-40(66)11-15-76-17-19-78-20-18-77-16-14-65-50(72)34-25-35(34)51(65)73/h2-8,21-22,24,27-28,44-47,53,58,69-71H,9-20,23,25-26H2,1H3,(H3,59,61,66,67,74,75)/p+1/t44-,45-,46+,47-,53+/m0/s1
InChIKeyZFTOCTXQEYLSFF-FHPJUXRUSA-O
XLogP1.53
TPSA307.75 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.09
LogP ≤ 51.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]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,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 161254464) is (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)nc[n+](Cc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN4C(=O)C5=C(C5)C4=O)c3)c21.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZFTOCTXQEYLSFF-FHPJUXRUSA-O. The full InChI is InChI=1S/C54H57F3N8O15/c1-62-27-36(31-6-7-38-32(24-31)10-13-64(38)42(68)23-29-3-2-4-33(21-29)54(55,56)57)43-48(58)60-28-63(49(43)62)26-30-5-8-39(79-53-46(71)44(69)45(70)47(80-53)52(74)75)37(22-30)61-41(67)9-12-59-40(66)11-15-76-17-19-78-20-18-77-16-14-65-50(72)34-25-35(34)51(65)73/h2-8,21-22,24,27-28,44-47,53,58,69-71H,9-20,23,25-26H2,1H3,(H3,59,61,66,67,74,75)/p+1/t44-,45-,46+,47-,53+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1116.09 g/mol, XLogP of 1.53, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 161254464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).