ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate

C28H41N5O4 — CID 20684692

IUPACethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC2CCCCC2)NCC(=O)OCC)cc1
InChIInChI=1S/C28H41N5O4/c1-2-37-24(34)18-31-23(15-19-7-4-3-5-8-19)26(35)33-14-6-9-22-16-28(22,33)27(36)32-17-20-10-12-21(13-11-20)25(29)30/h10-13,19,22-23,31H,2-9,14-18H2,1H3,(H3,29,30)(H,32,36)/t22-,23-,28+/m1/s1
InChIKeyGZTURJURPLGUSR-MRJKTFCFSA-N
MW511.67 g/mol
LogP2.46
Rot. Bonds11

About ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate

ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate (PubChem CID 20684692) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
PubChem CID20684692
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Nameethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC2CCCCC2)NCC(=O)OCC)cc1
InChIInChI=1S/C28H41N5O4/c1-2-37-24(34)18-31-23(15-19-7-4-3-5-8-19)26(35)33-14-6-9-22-16-28(22,33)27(36)32-17-20-10-12-21(13-11-20)25(29)30/h10-13,19,22-23,31H,2-9,14-18H2,1H3,(H3,29,30)(H,32,36)/t22-,23-,28+/m1/s1
InChIKeyGZTURJURPLGUSR-MRJKTFCFSA-N
XLogP2.46
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate with MolForge

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Related Compounds

2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 20684687
ethyl 2-[[(2R)-1-[(1S,6R)-1-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 20684694
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
CID 20684700
(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
CID 20684647
2-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 10256095
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate (CID 20684692) is ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate is [H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC2CCCCC2)NCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?
The InChIKey is GZTURJURPLGUSR-MRJKTFCFSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-2-37-24(34)18-31-23(15-19-7-4-3-5-8-19)26(35)33-14-6-9-22-16-28(22,33)27(36)32-17-20-10-12-21(13-11-20)25(29)30/h10-13,19,22-23,31H,2-9,14-18H2,1H3,(H3,29,30)(H,32,36)/t22-,23-,28+/m1/s1.
What are the key properties of ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate?
ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate has a molecular weight of 511.67 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 20684692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).