3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide

C34H36N10O2 — CID 10121786

IUPAC3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide
SMILESC/C(=N\N=C(N)N)c1cccc(C(=O)NC(c2ccccc2)[C@H](NC(=O)c2cccc(/C(C)=N/N=C(N)N)c2)c2ccccc2)c1
InChIInChI=1S/C34H36N10O2/c1-21(41-43-33(35)36)25-15-9-17-27(19-25)31(45)39-29(23-11-5-3-6-12-23)30(24-13-7-4-8-14-24)40-32(46)28-18-10-16-26(20-28)22(2)42-44-34(37)38/h3-20,29-30H,1-2H3,(H,39,45)(H,40,46)(H4,35,36,43)(H4,37,38,44)/b41-21+,42-22+/t29-,30?/m1/s1
InChIKeyQGTZWJJTEKTUDF-FMXSNAPCSA-N
MW616.73 g/mol
LogP3.32
Rot. Bonds11

About 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide

3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide (PubChem CID 10121786) has the molecular formula C34H36N10O2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide.

Molecular Properties

Compound Name3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide
PubChem CID10121786
Molecular FormulaC34H36N10O2
Molecular Weight616.73 g/mol
Exact Mass616.30
IUPAC Name3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide
SMILESC/C(=N\N=C(N)N)c1cccc(C(=O)NC(c2ccccc2)[C@H](NC(=O)c2cccc(/C(C)=N/N=C(N)N)c2)c2ccccc2)c1
InChIInChI=1S/C34H36N10O2/c1-21(41-43-33(35)36)25-15-9-17-27(19-25)31(45)39-29(23-11-5-3-6-12-23)30(24-13-7-4-8-14-24)40-32(46)28-18-10-16-26(20-28)22(2)42-44-34(37)38/h3-20,29-30H,1-2H3,(H,39,45)(H,40,46)(H4,35,36,43)(H4,37,38,44)/b41-21+,42-22+/t29-,30?/m1/s1
InChIKeyQGTZWJJTEKTUDF-FMXSNAPCSA-N
XLogP3.32
TPSA211.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]benzamide
CID 11587624
N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide
CID 90802259
N-(2-hydroxy-3-oxo-1-phenylbutyl)benzamide
CID 71218694
N-[(1R,2S,3R)-3-hydroxy-2-methyl-1,3-diphenylpropyl]benzamide
CID 134903315
3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
CID 91411390
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide
CID 43346663
2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261938
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide?
The IUPAC name of 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide (CID 10121786) is 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide.
What is the SMILES notation for 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide?
The canonical SMILES for 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide is C/C(=N\N=C(N)N)c1cccc(C(=O)NC(c2ccccc2)[C@H](NC(=O)c2cccc(/C(C)=N/N=C(N)N)c2)c2ccccc2)c1.
What is the InChIKey of 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide?
The InChIKey is QGTZWJJTEKTUDF-FMXSNAPCSA-N. The full InChI is InChI=1S/C34H36N10O2/c1-21(41-43-33(35)36)25-15-9-17-27(19-25)31(45)39-29(23-11-5-3-6-12-23)30(24-13-7-4-8-14-24)40-32(46)28-18-10-16-26(20-28)22(2)42-44-34(37)38/h3-20,29-30H,1-2H3,(H,39,45)(H,40,46)(H4,35,36,43)(H4,37,38,44)/b41-21+,42-22+/t29-,30?/m1/s1.
What are the key properties of 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide?
3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide has a molecular weight of 616.73 g/mol, XLogP of 3.32, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide is sourced from PubChem (CID 10121786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).