N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide

C65H105N3O14 — CID 59980936

IUPACN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide
SMILESC/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)C(C)(C)C
InChIInChI=1S/C65H105N3O14/c1-8-9-10-11-17-20-23-30-47(2)62(81)49(4)60(79)39-25-22-19-16-14-12-13-15-18-21-24-38-59(78)48(3)61(80)46-58(77)45-55(74)36-28-35-54(73)44-57(76)43-53(72)34-27-33-51(70)41-50(69)31-26-32-52(71)42-56(75)37-29-40-67-64(66)68-63(82)65(5,6)7/h8-16,18-19,21-28,30-31,34,36,39,47-60,62,69-79,81H,17,20,29,32-33,35,37-38,40-46H2,1-7H3,(H3,66,67,68,82)/b9-8+,11-10+,13-12+,16-14+,18-15+,22-19+,24-21+,30-23+,31-26+,34-27+,36-28+,39-25+
InChIKeyFMWRDHXBGWOSER-DUJGFHCTSA-N
MW1152.56 g/mol
LogP6.43
Rot. Bonds43

About N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide

N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 59980936) has the molecular formula C65H105N3O14 and a molecular weight of 1152.56 g/mol. Its IUPAC name is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide
PubChem CID59980936
Molecular FormulaC65H105N3O14
Molecular Weight1152.56 g/mol
Exact Mass1151.76
IUPAC NameN-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide
SMILESC/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)C(C)(C)C
InChIInChI=1S/C65H105N3O14/c1-8-9-10-11-17-20-23-30-47(2)62(81)49(4)60(79)39-25-22-19-16-14-12-13-15-18-21-24-38-59(78)48(3)61(80)46-58(77)45-55(74)36-28-35-54(73)44-57(76)43-53(72)34-27-33-51(70)41-50(69)31-26-32-52(71)42-56(75)37-29-40-67-64(66)68-63(82)65(5,6)7/h8-16,18-19,21-28,30-31,34,36,39,47-60,62,69-79,81H,17,20,29,32-33,35,37-38,40-46H2,1-7H3,(H3,66,67,68,82)/b9-8+,11-10+,13-12+,16-14+,18-15+,22-19+,24-21+,30-23+,31-26+,34-27+,36-28+,39-25+
InChIKeyFMWRDHXBGWOSER-DUJGFHCTSA-N
XLogP6.43
TPSA327.31 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds43
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001152.56
LogP ≤ 56.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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': 'polyene', 'substructure': 'N/A'}

Analyze N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide 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)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide (CID 59980936) is N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide is 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)C(C)(C)C.
What is the InChIKey of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide?
The InChIKey is FMWRDHXBGWOSER-DUJGFHCTSA-N. The full InChI is InChI=1S/C65H105N3O14/c1-8-9-10-11-17-20-23-30-47(2)62(81)49(4)60(79)39-25-22-19-16-14-12-13-15-18-21-24-38-59(78)48(3)61(80)46-58(77)45-55(74)36-28-35-54(73)44-57(76)43-53(72)34-27-33-51(70)41-50(69)31-26-32-52(71)42-56(75)37-29-40-67-64(66)68-63(82)65(5,6)7/h8-16,18-19,21-28,30-31,34,36,39,47-60,62,69-79,81H,17,20,29,32-33,35,37-38,40-46H2,1-7H3,(H3,66,67,68,82)/b9-8+,11-10+,13-12+,16-14+,18-15+,22-19+,24-21+,30-23+,31-26+,34-27+,36-28+,39-25+.
What are the key properties of N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide?
N-[N'-[(8E,14E,22E,32E,34E,36E,38E,40E,42E,48E,52E,54E)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide has a molecular weight of 1152.56 g/mol, XLogP of 6.43, 43 rotatable bonds, 14 hydrogen bond donors, and 15 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)-4,6,10,12,16,18,20,24,26,30,44,46-dodecahydroxy-29,45,47-trimethyl-28-oxohexapentaconta-8,14,22,32,34,36,38,40,42,48,52,54-dodecaenyl]carbamimidoyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 59980936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).