(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

C23H37Cl2N5O2 — CID 20684604

IUPAC(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
SMILESCc1cc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@H](N)CC2CCCCC2)cnc1N.Cl.Cl
InChIInChI=1S/C23H35N5O2.2ClH/c1-15-10-17(13-26-20(15)25)14-27-22(30)23-12-18(23)8-5-9-28(23)21(29)19(24)11-16-6-3-2-4-7-16;;/h10,13,16,18-19H,2-9,11-12,14,24H2,1H3,(H2,25,26)(H,27,30);2*1H/t18-,19-,23+;;/m1../s1
InChIKeyNSHSRSLEPKEJJB-BFDPSFGOSA-N
MW486.49 g/mol
LogP3.11
Rot. Bonds6

About (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

(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 (PubChem CID 20684604) has the molecular formula C23H37Cl2N5O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20684604
Molecular FormulaC23H37Cl2N5O2
Molecular Weight486.49 g/mol
Exact Mass485.23
IUPAC Name(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
SMILESCc1cc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@H](N)CC2CCCCC2)cnc1N.Cl.Cl
InChIInChI=1S/C23H35N5O2.2ClH/c1-15-10-17(13-26-20(15)25)14-27-22(30)23-12-18(23)8-5-9-28(23)21(29)19(24)11-16-6-3-2-4-7-16;;/h10,13,16,18-19H,2-9,11-12,14,24H2,1H3,(H2,25,26)(H,27,30);2*1H/t18-,19-,23+;;/m1../s1
InChIKeyNSHSRSLEPKEJJB-BFDPSFGOSA-N
XLogP3.11
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
CID 20684700
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
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,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
CID 20684647
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S)-2-cyclopentyl-2-methylpiperidin-1-yl]-2-oxoacetamide
CID 175637834
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
2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride
CID 68952689
1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 85055941
methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725
2-[(2-aminoacetyl)amino]-N-[(6-amino-5-methyl-3-pyridinyl)methyl]propanamide
CID 156851473
3-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 102544569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@H](N)CC2CCCCC2)cnc1N.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is NSHSRSLEPKEJJB-BFDPSFGOSA-N. The full InChI is InChI=1S/C23H35N5O2.2ClH/c1-15-10-17(13-26-20(15)25)14-27-22(30)23-12-18(23)8-5-9-28(23)21(29)19(24)11-16-6-3-2-4-7-16;;/h10,13,16,18-19H,2-9,11-12,14,24H2,1H3,(H2,25,26)(H,27,30);2*1H/t18-,19-,23+;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 486.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20684604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).