N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide

C70H104N4O15 — CID 59980972

IUPACN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide
SMILESCC(=O)/C(C)=C/C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1
InChIInChI=1S/C70H104N4O15/c1-50(54(5)75)30-20-16-12-11-13-17-21-31-51(2)68(88)53(4)66(86)41-23-19-15-10-8-6-7-9-14-18-22-40-65(85)52(3)67(87)49-63(84)48-60(81)37-28-36-59(80)47-62(83)46-58(79)35-27-34-56(77)44-55(76)32-26-33-57(78)45-61(82)38-29-43-73-70(71)74-69(89)64-39-24-25-42-72-64/h6-12,14-16,18-28,30-32,35,37,39,41-42,51-53,55-63,65-66,68,76-86,88H,13,17,29,33-34,36,38,40,43-49H2,1-5H3,(H3,71,73,74,89)/b7-6+,10-8+,12-11+,14-9+,19-15+,20-16+,22-18+,31-21+,32-26+,35-27+,37-28+,41-23+,50-30+
InChIKeyPVROSAUECYHKEC-ZIVYZOMWSA-N
MW1241.61 g/mol
LogP6.61
Rot. Bonds46

About N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide

N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide (PubChem CID 59980972) has the molecular formula C70H104N4O15 and a molecular weight of 1241.61 g/mol. Its IUPAC name is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide
PubChem CID59980972
Molecular FormulaC70H104N4O15
Molecular Weight1241.61 g/mol
Exact Mass1240.75
IUPAC NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide
SMILESCC(=O)/C(C)=C/C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1
InChIInChI=1S/C70H104N4O15/c1-50(54(5)75)30-20-16-12-11-13-17-21-31-51(2)68(88)53(4)66(86)41-23-19-15-10-8-6-7-9-14-18-22-40-65(85)52(3)67(87)49-63(84)48-60(81)37-28-36-59(80)47-62(83)46-58(79)35-27-34-56(77)44-55(76)32-26-33-57(78)45-61(82)38-29-43-73-70(71)74-69(89)64-39-24-25-42-72-64/h6-12,14-16,18-28,30-32,35,37,39,41-42,51-53,55-63,65-66,68,76-86,88H,13,17,29,33-34,36,38,40,43-49H2,1-5H3,(H3,71,73,74,89)/b7-6+,10-8+,12-11+,14-9+,19-15+,20-16+,22-18+,31-21+,32-26+,35-27+,37-28+,41-23+,50-30+
InChIKeyPVROSAUECYHKEC-ZIVYZOMWSA-N
XLogP6.61
TPSA357.27 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.61
LogP ≤ 56.61
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide?
The IUPAC name of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide (CID 59980972) is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide?
The canonical SMILES for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide is CC(=O)/C(C)=C/C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1.
What is the InChIKey of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide?
The InChIKey is PVROSAUECYHKEC-ZIVYZOMWSA-N. The full InChI is InChI=1S/C70H104N4O15/c1-50(54(5)75)30-20-16-12-11-13-17-21-31-51(2)68(88)53(4)66(86)41-23-19-15-10-8-6-7-9-14-18-22-40-65(85)52(3)67(87)49-63(84)48-60(81)37-28-36-59(80)47-62(83)46-58(79)35-27-34-56(77)44-55(76)32-26-33-57(78)45-61(82)38-29-43-73-70(71)74-69(89)64-39-24-25-42-72-64/h6-12,14-16,18-28,30-32,35,37,39,41-42,51-53,55-63,65-66,68,76-86,88H,13,17,29,33-34,36,38,40,43-49H2,1-5H3,(H3,71,73,74,89)/b7-6+,10-8+,12-11+,14-9+,19-15+,20-16+,22-18+,31-21+,32-26+,35-27+,37-28+,41-23+,50-30+.
What are the key properties of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide?
N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide has a molecular weight of 1241.61 g/mol, XLogP of 6.61, 46 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E,56E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47,57-tetramethyl-28,58-dioxononapentaconta-8,14,22,32,34,36,38,40,42,48,52,54,56-tridecaenyl]carbamimidoyl]pyridine-2-carboxamide is sourced from PubChem (CID 59980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).