5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid

C56H65N11O15S2 — CID 102310156

IUPAC5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)c5ccc(C6=C7C=C8C(NC(C)C8(C)C)C(S(=O)(=O)O)=C7Oc7c6cc6c(c7S(=O)(=O)O)NC(C)C6(C)C)c(C(=O)O)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C56H65N11O15S2/c1-8-58-51(72)45-41(69)42(70)52(82-45)67-24-62-40-48(57)65-54(66-49(40)67)61-18-17-28-11-9-27(10-12-28)13-16-36(68)59-19-20-60-50(71)29-14-15-30(31(21-29)53(73)74)37-32-22-34-38(63-25(2)55(34,4)5)46(83(75,76)77)43(32)81-44-33(37)23-35-39(47(44)84(78,79)80)64-26(3)56(35,6)7/h9-12,14-15,21-26,38,41-42,45,52,63-64,69-70H,8,13,16-20H2,1-7H3,(H,58,72)(H,59,68)(H,60,71)(H,73,74)(H,75,76,77)(H,78,79,80)(H3,57,61,65,66)/t25?,26?,38?,41-,42+,45-,52+/m0/s1
InChIKeyUNVSMSPAYIHVEC-BKJWWSEDSA-N
MW1196.33 g/mol
LogP2.95
Rot. Bonds18

About 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid

5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid (PubChem CID 102310156) has the molecular formula C56H65N11O15S2 and a molecular weight of 1196.33 g/mol. Its IUPAC name is 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid
PubChem CID102310156
Molecular FormulaC56H65N11O15S2
Molecular Weight1196.33 g/mol
Exact Mass1195.41
IUPAC Name5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)c5ccc(C6=C7C=C8C(NC(C)C8(C)C)C(S(=O)(=O)O)=C7Oc7c6cc6c(c7S(=O)(=O)O)NC(C)C6(C)C)c(C(=O)O)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C56H65N11O15S2/c1-8-58-51(72)45-41(69)42(70)52(82-45)67-24-62-40-48(57)65-54(66-49(40)67)61-18-17-28-11-9-27(10-12-28)13-16-36(68)59-19-20-60-50(71)29-14-15-30(31(21-29)53(73)74)37-32-22-34-38(63-25(2)55(34,4)5)46(83(75,76)77)43(32)81-44-33(37)23-35-39(47(44)84(78,79)80)64-26(3)56(35,6)7/h9-12,14-15,21-26,38,41-42,45,52,63-64,69-70H,8,13,16-20H2,1-7H3,(H,58,72)(H,59,68)(H,60,71)(H,73,74)(H,75,76,77)(H,78,79,80)(H3,57,61,65,66)/t25?,26?,38?,41-,42+,45-,52+/m0/s1
InChIKeyUNVSMSPAYIHVEC-BKJWWSEDSA-N
XLogP2.95
TPSA397.97 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.33
LogP ≤ 52.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid with MolForge

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Related Compounds

3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
[4-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]-2-nitrophenyl] acetate
CID 118714540
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aR)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 46780926
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 95709979
(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 137384814
(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 71042796
(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 157295323
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2S,3S,4R,5R)-N-ethyl-5-[6-[[4-[[4-[[4-[[9-[(2R,3R,5S)-5-(ethylcarbamoyl)-3-hydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 88576076
4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]benzenesulfonamide
CID 56616293
(2S,3S,4R,5R)-N-ethyl-5-[6-[[(3R)-1-[(3R)-3-[[9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 24878606

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid?
The IUPAC name of 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid (CID 102310156) is 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid.
What is the SMILES notation for 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid?
The canonical SMILES for 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCNC(=O)c5ccc(C6=C7C=C8C(NC(C)C8(C)C)C(S(=O)(=O)O)=C7Oc7c6cc6c(c7S(=O)(=O)O)NC(C)C6(C)C)c(C(=O)O)c5)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid?
The InChIKey is UNVSMSPAYIHVEC-BKJWWSEDSA-N. The full InChI is InChI=1S/C56H65N11O15S2/c1-8-58-51(72)45-41(69)42(70)52(82-45)67-24-62-40-48(57)65-54(66-49(40)67)61-18-17-28-11-9-27(10-12-28)13-16-36(68)59-19-20-60-50(71)29-14-15-30(31(21-29)53(73)74)37-32-22-34-38(63-25(2)55(34,4)5)46(83(75,76)77)43(32)81-44-33(37)23-35-39(47(44)84(78,79)80)64-26(3)56(35,6)7/h9-12,14-15,21-26,38,41-42,45,52,63-64,69-70H,8,13,16-20H2,1-7H3,(H,58,72)(H,59,68)(H,60,71)(H,73,74)(H,75,76,77)(H,78,79,80)(H3,57,61,65,66)/t25?,26?,38?,41-,42+,45-,52+/m0/s1.
What are the key properties of 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid?
5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid has a molecular weight of 1196.33 g/mol, XLogP of 2.95, 18 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]ethylcarbamoyl]-2-(7,8,8,16,16,17-hexamethyl-4,20-disulfo-2-oxa-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,12,14-hexaen-12-yl)benzoic acid is sourced from PubChem (CID 102310156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).