(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

C62H77N14O9+ — CID 89212245

IUPAC(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](OCc2cnnn2CCCCCCNC(=O)OC2CCN(C(=O)c3ccccc3C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)CC2)[C@H]1O
InChIInChI=1S/C62H76N14O9/c63-38(17-18-47(64)61(79)80)31-48-56(53(77)60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81)/p+1/t38-,47-,48+,53+,56+,60+/m0/s1
InChIKeyNASUROCRSLVBAY-ZLVHGGKLSA-O
MW1162.39 g/mol
LogP3.78
Rot. Bonds20

About (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (PubChem CID 89212245) has the molecular formula C62H77N14O9+ and a molecular weight of 1162.39 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
PubChem CID89212245
Molecular FormulaC62H77N14O9+
Molecular Weight1162.39 g/mol
Exact Mass1161.60
IUPAC Name(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](OCc2cnnn2CCCCCCNC(=O)OC2CCN(C(=O)c3ccccc3C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)CC2)[C@H]1O
InChIInChI=1S/C62H76N14O9/c63-38(17-18-47(64)61(79)80)31-48-56(53(77)60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81)/p+1/t38-,47-,48+,53+,56+,60+/m0/s1
InChIKeyNASUROCRSLVBAY-ZLVHGGKLSA-O
XLogP3.78
TPSA302.48 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.39
LogP ≤ 53.78
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-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,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The IUPAC name of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid (CID 89212245) is (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid.
What is the SMILES notation for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The canonical SMILES for (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](OCc2cnnn2CCCCCCNC(=O)OC2CCN(C(=O)c3ccccc3C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)CC2)[C@H]1O.
What is the InChIKey of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
The InChIKey is NASUROCRSLVBAY-ZLVHGGKLSA-O. The full InChI is InChI=1S/C62H76N14O9/c63-38(17-18-47(64)61(79)80)31-48-56(53(77)60(84-48)75-35-69-50-57(65)67-34-68-58(50)75)82-33-39-32-70-71-76(39)26-6-2-1-5-21-66-62(81)83-40-19-27-74(28-20-40)59(78)42-14-4-3-13-41(42)49-45-29-36-11-7-22-72-24-9-15-43(51(36)72)54(45)85-55-44-16-10-25-73-23-8-12-37(52(44)73)30-46(49)55/h3-4,13-14,29-30,32,34-35,38,40,47-48,53,56,60,77H,1-2,5-12,15-28,31,33,63-64H2,(H3-,65,66,67,68,79,80,81)/p+1/t38-,47-,48+,53+,56+,60+/m0/s1.
What are the key properties of (2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid?
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid has a molecular weight of 1162.39 g/mol, XLogP of 3.78, 20 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[3-[6-[[1-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]piperidin-4-yl]oxycarbonylamino]hexyl]triazol-4-yl]methoxy]oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 89212245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).