N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C59H62ClFN20O10S — CID 44597712

IUPACN-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(F)c1
InChIInChI=1S/C59H62ClFN20O10S/c1-75-26-35(19-41(75)52(83)63-14-9-16-91-65-24-32-10-8-11-33(61)18-32)67-54(85)43-23-38(29-77(43)3)70-59(90)50-72-47(31-81(50)7)74-55(86)44-20-34(25-78(44)4)66-51(82)40(62)12-15-64-58(89)49-71-46(30-80(49)6)73-56(87)45-21-36(27-79(45)5)68-53(84)42-22-37(28-76(42)2)69-57(88)48-39(60)13-17-92-48/h8,10-11,13,17-31,40H,9,12,14-16,62H2,1-7H3,(H,63,83)(H,64,89)(H,66,82)(H,67,85)(H,68,84)(H,69,88)(H,70,90)(H,73,87)(H,74,86)/b65-24-/t40-/m1/s1
InChIKeyMFXIAERZVCEZSD-UCBHPUDHSA-N
MW1297.79 g/mol
LogP5.47
Rot. Bonds25

About N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 44597712) has the molecular formula C59H62ClFN20O10S and a molecular weight of 1297.79 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
PubChem CID44597712
Molecular FormulaC59H62ClFN20O10S
Molecular Weight1297.79 g/mol
Exact Mass1296.44
IUPAC NameN-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(F)c1
InChIInChI=1S/C59H62ClFN20O10S/c1-75-26-35(19-41(75)52(83)63-14-9-16-91-65-24-32-10-8-11-33(61)18-32)67-54(85)43-23-38(29-77(43)3)70-59(90)50-72-47(31-81(50)7)74-55(86)44-20-34(25-78(44)4)66-51(82)40(62)12-15-64-58(89)49-71-46(30-80(49)6)73-56(87)45-21-36(27-79(45)5)68-53(84)42-22-37(28-76(42)2)69-57(88)48-39(60)13-17-92-48/h8,10-11,13,17-31,40H,9,12,14-16,62H2,1-7H3,(H,63,83)(H,64,89)(H,66,82)(H,67,85)(H,68,84)(H,69,88)(H,70,90)(H,73,87)(H,74,86)/b65-24-/t40-/m1/s1
InChIKeyMFXIAERZVCEZSD-UCBHPUDHSA-N
XLogP5.47
TPSA369.80 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001297.79
LogP ≤ 55.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 44597712) is N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(F)c1.
What is the InChIKey of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The InChIKey is MFXIAERZVCEZSD-UCBHPUDHSA-N. The full InChI is InChI=1S/C59H62ClFN20O10S/c1-75-26-35(19-41(75)52(83)63-14-9-16-91-65-24-32-10-8-11-33(61)18-32)67-54(85)43-23-38(29-77(43)3)70-59(90)50-72-47(31-81(50)7)74-55(86)44-20-34(25-78(44)4)66-51(82)40(62)12-15-64-58(89)49-71-46(30-80(49)6)73-56(87)45-21-36(27-79(45)5)68-53(84)42-22-37(28-76(42)2)69-57(88)48-39(60)13-17-92-48/h8,10-11,13,17-31,40H,9,12,14-16,62H2,1-7H3,(H,63,83)(H,64,89)(H,66,82)(H,67,85)(H,68,84)(H,69,88)(H,70,90)(H,73,87)(H,74,86)/b65-24-/t40-/m1/s1.
What are the key properties of N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 1297.79 g/mol, XLogP of 5.47, 25 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-amino-4-[[5-[[2-[[5-[[5-[3-[(Z)-(3-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]-4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44597712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).