N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide

C59H65FN22O10 — CID 44597595

IUPACN-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1ccc(F)cc1
InChIInChI=1S/C59H65FN22O10/c1-75-18-17-62-48(75)58(90)69-38-23-42(77(3)29-38)54(86)68-37-22-45(80(6)28-37)56(88)73-46-31-81(7)49(71-46)57(89)64-16-14-40(61)51(83)66-35-21-44(79(5)26-35)55(87)74-47-32-82(8)50(72-47)59(91)70-39-24-43(78(4)30-39)53(85)67-36-20-41(76(2)27-36)52(84)63-15-9-19-92-65-25-33-10-12-34(60)13-11-33/h10-13,17-18,20-32,40H,9,14-16,19,61H2,1-8H3,(H,63,84)(H,64,89)(H,66,83)(H,67,85)(H,68,86)(H,69,90)(H,70,91)(H,73,88)(H,74,87)/b65-25-/t40-/m1/s1
InChIKeyFYXKTWOKTQCFRJ-ZRWJGITJSA-N
MW1261.31 g/mol
LogP3.49
Rot. Bonds25

About N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide

N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide (PubChem CID 44597595) has the molecular formula C59H65FN22O10 and a molecular weight of 1261.31 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
PubChem CID44597595
Molecular FormulaC59H65FN22O10
Molecular Weight1261.31 g/mol
Exact Mass1260.52
IUPAC NameN-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1ccc(F)cc1
InChIInChI=1S/C59H65FN22O10/c1-75-18-17-62-48(75)58(90)69-38-23-42(77(3)29-38)54(86)68-37-22-45(80(6)28-37)56(88)73-46-31-81(7)49(71-46)57(89)64-16-14-40(61)51(83)66-35-21-44(79(5)26-35)55(87)74-47-32-82(8)50(72-47)59(91)70-39-24-43(78(4)30-39)53(85)67-36-20-41(76(2)27-36)52(84)63-15-9-19-92-65-25-33-10-12-34(60)13-11-33/h10-13,17-18,20-32,40H,9,14-16,19,61H2,1-8H3,(H,63,84)(H,64,89)(H,66,83)(H,67,85)(H,68,86)(H,69,90)(H,70,91)(H,73,88)(H,74,87)/b65-25-/t40-/m1/s1
InChIKeyFYXKTWOKTQCFRJ-ZRWJGITJSA-N
XLogP3.49
TPSA387.62 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.31
LogP ≤ 53.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?
The IUPAC name of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide (CID 44597595) is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?
The canonical SMILES for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1ccc(F)cc1.
What is the InChIKey of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?
The InChIKey is FYXKTWOKTQCFRJ-ZRWJGITJSA-N. The full InChI is InChI=1S/C59H65FN22O10/c1-75-18-17-62-48(75)58(90)69-38-23-42(77(3)29-38)54(86)68-37-22-45(80(6)28-37)56(88)73-46-31-81(7)49(71-46)57(89)64-16-14-40(61)51(83)66-35-21-44(79(5)26-35)55(87)74-47-32-82(8)50(72-47)59(91)70-39-24-43(78(4)30-39)53(85)67-36-20-41(76(2)27-36)52(84)63-15-9-19-92-65-25-33-10-12-34(60)13-11-33/h10-13,17-18,20-32,40H,9,14-16,19,61H2,1-8H3,(H,63,84)(H,64,89)(H,66,83)(H,67,85)(H,68,86)(H,69,90)(H,70,91)(H,73,88)(H,74,87)/b65-25-/t40-/m1/s1.
What are the key properties of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide?
N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide has a molecular weight of 1261.31 g/mol, XLogP of 3.49, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(4-fluorophenyl)methylideneamino]oxypropylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide is sourced from PubChem (CID 44597595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).