(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid

C65H85N13O9 — CID 118343507

IUPAC(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid
SMILESC=c1c(CCCC)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCC3)C=2c1ccccc1C(=O)N1CCC(OC(=O)NCCCCCCn2nncc2CO[C@@H]2[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)O[C@H]2n2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C65H85N13O9/c1-4-6-16-40-32-49-53(50-33-41-17-14-27-75-28-15-21-48(55(41)75)58(50)87-57(49)45(39(40)3)18-7-5-2)46-19-10-11-20-47(46)62(80)76-30-24-44(25-31-76)85-65(83)69-26-12-8-9-13-29-78-43(35-73-74-78)36-84-59-56(79)52(34-42(66)22-23-51(67)64(81)82)86-63(59)77-38-72-54-60(68)70-37-71-61(54)77/h10-11,19-20,32-33,35,37-38,42,44,51-52,56,59,63,79H,3-9,12-18,21-31,34,36,66-67H2,1-2H3,(H,69,83)(H,81,82)(H2,68,70,71)/t42-,51-,52+,56+,59+,63+/m0/s1
InChIKeyWOVNQQYXLIKDOW-PKPCSXJRSA-N
MW1192.48 g/mol
LogP6.49
Rot. Bonds26

About (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid

(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid (PubChem CID 118343507) has the molecular formula C65H85N13O9 and a molecular weight of 1192.48 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid
PubChem CID118343507
Molecular FormulaC65H85N13O9
Molecular Weight1192.48 g/mol
Exact Mass1191.66
IUPAC Name(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid
SMILESC=c1c(CCCC)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCC3)C=2c1ccccc1C(=O)N1CCC(OC(=O)NCCCCCCn2nncc2CO[C@@H]2[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)O[C@H]2n2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C65H85N13O9/c1-4-6-16-40-32-49-53(50-33-41-17-14-27-75-28-15-21-48(55(41)75)58(50)87-57(49)45(39(40)3)18-7-5-2)46-19-10-11-20-47(46)62(80)76-30-24-44(25-31-76)85-65(83)69-26-12-8-9-13-29-78-43(35-73-74-78)36-84-59-56(79)52(34-42(66)22-23-51(67)64(81)82)86-63(59)77-38-72-54-60(68)70-37-71-61(54)77/h10-11,19-20,32-33,35,37-38,42,44,51-52,56,59,63,79H,3-9,12-18,21-31,34,36,66-67H2,1-2H3,(H,69,83)(H,81,82)(H2,68,70,71)/t42-,51-,52+,56+,59+,63+/m0/s1
InChIKeyWOVNQQYXLIKDOW-PKPCSXJRSA-N
XLogP6.49
TPSA299.47 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.48
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid?
The IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid (CID 118343507) is (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid.
What is the SMILES notation for (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid?
The canonical SMILES for (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid is C=c1c(CCCC)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCC3)C=2c1ccccc1C(=O)N1CCC(OC(=O)NCCCCCCn2nncc2CO[C@@H]2[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)O[C@H]2n2cnc3c(N)ncnc32)CC1.
What is the InChIKey of (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid?
The InChIKey is WOVNQQYXLIKDOW-PKPCSXJRSA-N. The full InChI is InChI=1S/C65H85N13O9/c1-4-6-16-40-32-49-53(50-33-41-17-14-27-75-28-15-21-48(55(41)75)58(50)87-57(49)45(39(40)3)18-7-5-2)46-19-10-11-20-47(46)62(80)76-30-24-44(25-31-76)85-65(83)69-26-12-8-9-13-29-78-43(35-73-74-78)36-84-59-56(79)52(34-42(66)22-23-51(67)64(81)82)86-63(59)77-38-72-54-60(68)70-37-71-61(54)77/h10-11,19-20,32-33,35,37-38,42,44,51-52,56,59,63,79H,3-9,12-18,21-31,34,36,66-67H2,1-2H3,(H,69,83)(H,81,82)(H2,68,70,71)/t42-,51-,52+,56+,59+,63+/m0/s1.
What are the key properties of (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid?
(2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid has a molecular weight of 1192.48 g/mol, XLogP of 6.49, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diamino-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[3-[6-[[1-[2-(5,7-dibutyl-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaen-10-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]-3-hydroxyoxolan-2-yl]hexanoic acid is sourced from PubChem (CID 118343507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).