(Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide

C45H58ClF4N10O3PS — CID 178058332

IUPAC(Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide
SMILESC/C=C(C)\N=C(\N=C\C(=C/C)c1ccc(C2C[C@H]2CCN(C=O)C(CC(=C/N)/C=N/C(F)F)C(=O)NC(C)(C)Cn2nc(C(F)(F)P)cc2-c2ccc(=O)n(CS)n2)c(Cl)c1)C(C)CC
InChIInChI=1S/C45H58ClF4N10O3PS/c1-8-27(4)41(54-28(5)9-2)52-23-30(10-3)31-11-12-33(35(46)19-31)34-18-32(34)15-16-58(25-61)38(17-29(21-51)22-53-43(47)48)42(63)55-44(6,7)24-59-37(20-39(57-59)45(49,50)64)36-13-14-40(62)60(26-65)56-36/h9-14,19-23,25,27,32,34,38,43,65H,8,15-18,24,26,51,64H2,1-7H3,(H,55,63)/b28-9-,29-21-,30-10+,52-23+,53-22+,54-41+/t27?,32-,34?,38?/m1/s1
InChIKeyWAJPMOWPIAZYOG-OCAQWCLMSA-N
MW961.51 g/mol
LogP8.86
Rot. Bonds22

About (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide

(Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide (PubChem CID 178058332) has the molecular formula C45H58ClF4N10O3PS and a molecular weight of 961.51 g/mol. Its IUPAC name is (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name(Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide
PubChem CID178058332
Molecular FormulaC45H58ClF4N10O3PS
Molecular Weight961.51 g/mol
Exact Mass960.38
IUPAC Name(Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide
SMILESC/C=C(C)\N=C(\N=C\C(=C/C)c1ccc(C2C[C@H]2CCN(C=O)C(CC(=C/N)/C=N/C(F)F)C(=O)NC(C)(C)Cn2nc(C(F)(F)P)cc2-c2ccc(=O)n(CS)n2)c(Cl)c1)C(C)CC
InChIInChI=1S/C45H58ClF4N10O3PS/c1-8-27(4)41(54-28(5)9-2)52-23-30(10-3)31-11-12-33(35(46)19-31)34-18-32(34)15-16-58(25-61)38(17-29(21-51)22-53-43(47)48)42(63)55-44(6,7)24-59-37(20-39(57-59)45(49,50)64)36-13-14-40(62)60(26-65)56-36/h9-14,19-23,25,27,32,34,38,43,65H,8,15-18,24,26,51,64H2,1-7H3,(H,55,63)/b28-9-,29-21-,30-10+,52-23+,53-22+,54-41+/t27?,32-,34?,38?/m1/s1
InChIKeyWAJPMOWPIAZYOG-OCAQWCLMSA-N
XLogP8.86
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.51
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
The IUPAC name of (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide (CID 178058332) is (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide.
What is the SMILES notation for (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
The canonical SMILES for (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide is C/C=C(C)\N=C(\N=C\C(=C/C)c1ccc(C2C[C@H]2CCN(C=O)C(CC(=C/N)/C=N/C(F)F)C(=O)NC(C)(C)Cn2nc(C(F)(F)P)cc2-c2ccc(=O)n(CS)n2)c(Cl)c1)C(C)CC.
What is the InChIKey of (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
The InChIKey is WAJPMOWPIAZYOG-OCAQWCLMSA-N. The full InChI is InChI=1S/C45H58ClF4N10O3PS/c1-8-27(4)41(54-28(5)9-2)52-23-30(10-3)31-11-12-33(35(46)19-31)34-18-32(34)15-16-58(25-61)38(17-29(21-51)22-53-43(47)48)42(63)55-44(6,7)24-59-37(20-39(57-59)45(49,50)64)36-13-14-40(62)60(26-65)56-36/h9-14,19-23,25,27,32,34,38,43,65H,8,15-18,24,26,51,64H2,1-7H3,(H,55,63)/b28-9-,29-21-,30-10+,52-23+,53-22+,54-41+/t27?,32-,34?,38?/m1/s1.
What are the key properties of (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
(Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide has a molecular weight of 961.51 g/mol, XLogP of 8.86, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-chlorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-[6-oxo-1-(sulfanylmethyl)pyridazin-3-yl]pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide is sourced from PubChem (CID 178058332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).