methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate

C30H35F3N6O6 — CID 70219530

IUPACmethyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(Cc2ccc(/C(N)=N/[H])cc2)C(=O)NC(OC(=O)C(F)(F)F)(C(=O)OC)C2CCCCC2)cc1
InChIInChI=1S/C30H35F3N6O6/c1-44-27(42)29(21-5-3-2-4-6-21,45-28(43)30(31,32)33)39-26(41)22(15-17-7-11-19(12-8-17)23(34)35)25(40)38-16-18-9-13-20(14-10-18)24(36)37/h7-14,21-22H,2-6,15-16H2,1H3,(H3,34,35)(H3,36,37)(H,38,40)(H,39,41)
InChIKeyOTDWKJQUHITMEF-UHFFFAOYSA-N
MW632.64 g/mol
LogP2.40
Rot. Bonds12

About methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate

methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate (PubChem CID 70219530) has the molecular formula C30H35F3N6O6 and a molecular weight of 632.64 g/mol. Its IUPAC name is methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate
PubChem CID70219530
Molecular FormulaC30H35F3N6O6
Molecular Weight632.64 g/mol
Exact Mass632.26
IUPAC Namemethyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(Cc2ccc(/C(N)=N/[H])cc2)C(=O)NC(OC(=O)C(F)(F)F)(C(=O)OC)C2CCCCC2)cc1
InChIInChI=1S/C30H35F3N6O6/c1-44-27(42)29(21-5-3-2-4-6-21,45-28(43)30(31,32)33)39-26(41)22(15-17-7-11-19(12-8-17)23(34)35)25(40)38-16-18-9-13-20(14-10-18)24(36)37/h7-14,21-22H,2-6,15-16H2,1H3,(H3,34,35)(H3,36,37)(H,38,40)(H,39,41)
InChIKeyOTDWKJQUHITMEF-UHFFFAOYSA-N
XLogP2.40
TPSA210.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 70047027
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride
CID 142651522
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 87993735
2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
CID 20739817
[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 175306405
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide
CID 22460922
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride
CID 69431243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate?
The IUPAC name of methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate (CID 70219530) is methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate.
What is the SMILES notation for methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate?
The canonical SMILES for methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate is [H]/N=C(\N)c1ccc(CNC(=O)C(Cc2ccc(/C(N)=N/[H])cc2)C(=O)NC(OC(=O)C(F)(F)F)(C(=O)OC)C2CCCCC2)cc1.
What is the InChIKey of methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate?
The InChIKey is OTDWKJQUHITMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O6/c1-44-27(42)29(21-5-3-2-4-6-21,45-28(43)30(31,32)33)39-26(41)22(15-17-7-11-19(12-8-17)23(34)35)25(40)38-16-18-9-13-20(14-10-18)24(36)37/h7-14,21-22H,2-6,15-16H2,1H3,(H3,34,35)(H3,36,37)(H,38,40)(H,39,41).
What are the key properties of methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate?
methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate has a molecular weight of 632.64 g/mol, XLogP of 2.40, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate is sourced from PubChem (CID 70219530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).