benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen

C31H37N3O2 — CID 145208587

IUPACbenzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen
SMILESCNc1ccc([C@@H](c2ccc(C)c(CC3=CC=C3)c2)[C@@H](C)C(=O)OCc2ccccc2)c(C)c1NN.[H][H]
InChIInChI=1S/C31H35N3O2.H2/c1-20-13-14-25(18-26(20)17-23-11-8-12-23)29(27-15-16-28(33-4)30(34-32)21(27)2)22(3)31(35)36-19-24-9-6-5-7-10-24;/h5-16,18,22,29,33-34H,17,19,32H2,1-4H3;1H/t22-,29-;/m1./s1
InChIKeySLNKXZDADQFVBB-OPMZCBONSA-N
MW483.66 g/mol
LogP6.43
Rot. Bonds10

About benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen

benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen (PubChem CID 145208587) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen
PubChem CID145208587
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Namebenzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen
SMILESCNc1ccc([C@@H](c2ccc(C)c(CC3=CC=C3)c2)[C@@H](C)C(=O)OCc2ccccc2)c(C)c1NN.[H][H]
InChIInChI=1S/C31H35N3O2.H2/c1-20-13-14-25(18-26(20)17-23-11-8-12-23)29(27-15-16-28(33-4)30(34-32)21(27)2)22(3)31(35)36-19-24-9-6-5-7-10-24;/h5-16,18,22,29,33-34H,17,19,32H2,1-4H3;1H/t22-,29-;/m1./s1
InChIKeySLNKXZDADQFVBB-OPMZCBONSA-N
XLogP6.43
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 123963595
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoate
CID 135141702
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142057
Benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142207
Ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 144867301
benzyl (3S)-3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 156097798
benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 163674629
benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 173983997
Methyl 3-methyl-6-[4-(2-methylphenyl)phenyl]-1,2-dihydrobenzotriazole-4-carboxylate
CID 90369946
Benzyl 4-[(2-acetamido-5-ethyl-4-propan-2-ylphenyl)diazenyl]-2,3,5,6-tetramethylbenzoate
CID 117779817
Methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate
CID 123707126
Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate
CID 123925773

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen?
The IUPAC name of benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen (CID 145208587) is benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen.
What is the SMILES notation for benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen?
The canonical SMILES for benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen is CNc1ccc([C@@H](c2ccc(C)c(CC3=CC=C3)c2)[C@@H](C)C(=O)OCc2ccccc2)c(C)c1NN.[H][H].
What is the InChIKey of benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen?
The InChIKey is SLNKXZDADQFVBB-OPMZCBONSA-N. The full InChI is InChI=1S/C31H35N3O2.H2/c1-20-13-14-25(18-26(20)17-23-11-8-12-23)29(27-15-16-28(33-4)30(34-32)21(27)2)22(3)31(35)36-19-24-9-6-5-7-10-24;/h5-16,18,22,29,33-34H,17,19,32H2,1-4H3;1H/t22-,29-;/m1./s1.
What are the key properties of benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen?
benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen has a molecular weight of 483.66 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen is sourced from PubChem (CID 145208587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).