(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide

C23H32N4O3 — CID 20684588

IUPAC(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCN3C(=O)[C@H](O)CC2CCCCC2)cc1
InChIInChI=1S/C23H32N4O3/c24-20(25)17-8-6-16(7-9-17)14-26-22(30)23-13-18(23)10-11-27(23)21(29)19(28)12-15-4-2-1-3-5-15/h6-9,15,18-19,28H,1-5,10-14H2,(H3,24,25)(H,26,30)/t18-,19-,23+/m1/s1
InChIKeyHLJHCOFBSXPIPE-PWHSHALESA-N
MW412.53 g/mol
LogP1.91
Rot. Bonds7

About (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 20684588) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID20684588
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCN3C(=O)[C@H](O)CC2CCCCC2)cc1
InChIInChI=1S/C23H32N4O3/c24-20(25)17-8-6-16(7-9-17)14-26-22(30)23-13-18(23)10-11-27(23)21(29)19(28)12-15-4-2-1-3-5-15/h6-9,15,18-19,28H,1-5,10-14H2,(H3,24,25)(H,26,30)/t18-,19-,23+/m1/s1
InChIKeyHLJHCOFBSXPIPE-PWHSHALESA-N
XLogP1.91
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
(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
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
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-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide (CID 20684588) is (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@]23C[C@H]2CCN3C(=O)[C@H](O)CC2CCCCC2)cc1.
What is the InChIKey of (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is HLJHCOFBSXPIPE-PWHSHALESA-N. The full InChI is InChI=1S/C23H32N4O3/c24-20(25)17-8-6-16(7-9-17)14-26-22(30)23-13-18(23)10-11-27(23)21(29)19(28)12-15-4-2-1-3-5-15/h6-9,15,18-19,28H,1-5,10-14H2,(H3,24,25)(H,26,30)/t18-,19-,23+/m1/s1.
What are the key properties of (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 20684588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).