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

C27H41N5O4 — CID 20684694

IUPACethyl 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
SMILESCCOC(=O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)NCc1ccc(N)nc1C
InChIInChI=1S/C27H41N5O4/c1-3-36-24(33)17-29-22(14-19-8-5-4-6-9-19)25(34)32-13-7-10-21-15-27(21,32)26(35)30-16-20-11-12-23(28)31-18(20)2/h11-12,19,21-22,29H,3-10,13-17H2,1-2H3,(H2,28,31)(H,30,35)/t21-,22-,27+/m1/s1
InChIKeyQTKLBGUSESDDSR-LOYIFYEOSA-N
MW499.66 g/mol
LogP2.46
Rot. Bonds10

About 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

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 (PubChem CID 20684694) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID20684694
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Nameethyl 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
SMILESCCOC(=O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)NCc1ccc(N)nc1C
InChIInChI=1S/C27H41N5O4/c1-3-36-24(33)17-29-22(14-19-8-5-4-6-9-19)25(34)32-13-7-10-21-15-27(21,32)26(35)30-16-20-11-12-23(28)31-18(20)2/h11-12,19,21-22,29H,3-10,13-17H2,1-2H3,(H2,28,31)(H,30,35)/t21-,22-,27+/m1/s1
InChIKeyQTKLBGUSESDDSR-LOYIFYEOSA-N
XLogP2.46
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(1S,6R)-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(6-amino-5-methyl-3-pyridinyl)methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide;dihydrochloride
CID 20684604
ethyl 2-[[(2R)-1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 22969245
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
ethyl 2-[1-(1-methylpiperidin-3-yl)ethylamino]acetate
CID 60811081
ethyl 2-[[cyclohexyl(phenyl)methyl]amino]acetate
CID 60811477
ethyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81385124
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide
CID 57017141
ethyl 2-[(1-methylpiperidin-3-yl)carbamoylamino]acetate
CID 61223451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)NCc1ccc(N)nc1C.
What is the InChIKey of 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?
The InChIKey is QTKLBGUSESDDSR-LOYIFYEOSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-3-36-24(33)17-29-22(14-19-8-5-4-6-9-19)25(34)32-13-7-10-21-15-27(21,32)26(35)30-16-20-11-12-23(28)31-18(20)2/h11-12,19,21-22,29H,3-10,13-17H2,1-2H3,(H2,28,31)(H,30,35)/t21-,22-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.66 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).