[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide

C25H26N5O4- — CID 143978875

IUPAC[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
SMILES[NH-]/C=[N+](\[NH-])CC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H26N5O4/c26-18-30(27)15-24(31)29-23(17-33-16-19-7-3-1-4-8-19)25(32)28-20-11-13-22(14-12-20)34-21-9-5-2-6-10-21/h1-14,18,23,26-27H,15-17H2,(H,28,32)(H,29,31)/q-1/b30-18-,30-27?/t23-/m0/s1
InChIKeyMQHUUTJBUXAGLX-GSHFVTKRSA-N
MW460.51 g/mol
LogP4.18
Rot. Bonds11

About [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide

[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide (PubChem CID 143978875) has the molecular formula C25H26N5O4- and a molecular weight of 460.51 g/mol. Its IUPAC name is [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide.

Molecular Properties

Compound Name[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
PubChem CID143978875
Molecular FormulaC25H26N5O4-
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
SMILES[NH-]/C=[N+](\[NH-])CC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H26N5O4/c26-18-30(27)15-24(31)29-23(17-33-16-19-7-3-1-4-8-19)25(32)28-20-11-13-22(14-12-20)34-21-9-5-2-6-10-21/h1-14,18,23,26-27H,15-17H2,(H,28,32)(H,29,31)/q-1/b30-18-,30-27?/t23-/m0/s1
InChIKeyMQHUUTJBUXAGLX-GSHFVTKRSA-N
XLogP4.18
TPSA127.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
CID 67009931
3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256
N-methyl-N-[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]benzamide
CID 45377161
2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009152
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157

Frequently Asked Questions

What is the IUPAC name of [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide?
The IUPAC name of [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide (CID 143978875) is [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide.
What is the SMILES notation for [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide?
The canonical SMILES for [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide is [NH-]/C=[N+](\[NH-])CC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide?
The InChIKey is MQHUUTJBUXAGLX-GSHFVTKRSA-N. The full InChI is InChI=1S/C25H26N5O4/c26-18-30(27)15-24(31)29-23(17-33-16-19-7-3-1-4-8-19)25(32)28-20-11-13-22(14-12-20)34-21-9-5-2-6-10-21/h1-14,18,23,26-27H,15-17H2,(H,28,32)(H,29,31)/q-1/b30-18-,30-27?/t23-/m0/s1.
What are the key properties of [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide?
[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide has a molecular weight of 460.51 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide is sourced from PubChem (CID 143978875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).