N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide

C27H26N4O5 — CID 102090066

IUPACN-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide
SMILESCOc1cc(/C(C#N)=N/[C@H](c2ccccc2)[C@@H](NC(=O)c2ccccc2)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C27H26N4O5/c1-34-21-14-19(15-22(35-2)25(21)36-3)20(16-28)30-23(17-10-6-4-7-11-17)24(26(29)32)31-27(33)18-12-8-5-9-13-18/h4-15,23-24H,1-3H3,(H2,29,32)(H,31,33)/b30-20+/t23-,24-/m1/s1
InChIKeyKVHJJVPYNGSRIF-CPQPWYGLSA-N
MW486.53 g/mol
LogP3.05
Rot. Bonds10

About N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide

N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide (PubChem CID 102090066) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound NameN-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide
PubChem CID102090066
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC NameN-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide
SMILESCOc1cc(/C(C#N)=N/[C@H](c2ccccc2)[C@@H](NC(=O)c2ccccc2)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C27H26N4O5/c1-34-21-14-19(15-22(35-2)25(21)36-3)20(16-28)30-23(17-10-6-4-7-11-17)24(26(29)32)31-27(33)18-12-8-5-9-13-18/h4-15,23-24H,1-3H3,(H2,29,32)(H,31,33)/b30-20+/t23-,24-/m1/s1
InChIKeyKVHJJVPYNGSRIF-CPQPWYGLSA-N
XLogP3.05
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide with MolForge

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Related Compounds

ethyl 2-benzamido-2-(3,4,5-trimethoxyphenyl)acetate
CID 134847437
3-methylbutyl (2S)-2-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 40551436
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
3,4,5-trimethoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647148
3,4,5-trimethoxy-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 92647149
N-[(R)-(2-bromophenyl)-phenylmethyl]-3,4,5-trimethoxybenzamide
CID 985979
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
N-(2-amino-2-oxo-1-phenylethyl)-3,4,5-triethoxybenzamide
CID 51308652
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
3,4,5-trimethoxy-N-[(S)-phenyl(pyridin-3-yl)methyl]benzamide
CID 92500137
2-[1-(3,4,5-trimethoxyphenyl)ethylamino]propanamide
CID 43545300

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide?
The IUPAC name of N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide (CID 102090066) is N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide?
The canonical SMILES for N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide is COc1cc(/C(C#N)=N/[C@H](c2ccccc2)[C@@H](NC(=O)c2ccccc2)C(N)=O)cc(OC)c1OC.
What is the InChIKey of N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide?
The InChIKey is KVHJJVPYNGSRIF-CPQPWYGLSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-34-21-14-19(15-22(35-2)25(21)36-3)20(16-28)30-23(17-10-6-4-7-11-17)24(26(29)32)31-27(33)18-12-8-5-9-13-18/h4-15,23-24H,1-3H3,(H2,29,32)(H,31,33)/b30-20+/t23-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide?
N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide has a molecular weight of 486.53 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-3-amino-2-benzamido-3-oxo-1-phenylpropyl]-3,4,5-trimethoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 102090066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).