(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide

C31H42N6O2 — CID 20684647

IUPAC(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESNC(N)=Nc1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC2CCCCC2)NCc2ccccc2)cc1
InChIInChI=1S/C31H42N6O2/c32-30(33)36-26-15-13-24(14-16-26)21-35-29(39)31-19-25(31)12-7-17-37(31)28(38)27(18-22-8-3-1-4-9-22)34-20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,22,25,27,34H,1,3-4,7-9,12,17-21H2,(H,35,39)(H4,32,33,36)/t25-,27-,31+/m1/s1
InChIKeyNTZCZUGYEWSAQU-HQTJAOSFSA-N
MW530.72 g/mol
LogP3.72
Rot. Bonds10

About (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide

(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 20684647) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
PubChem CID20684647
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESNC(N)=Nc1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC2CCCCC2)NCc2ccccc2)cc1
InChIInChI=1S/C31H42N6O2/c32-30(33)36-26-15-13-24(14-16-26)21-35-29(39)31-19-25(31)12-7-17-37(31)28(38)27(18-22-8-3-1-4-9-22)34-20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,22,25,27,34H,1,3-4,7-9,12,17-21H2,(H,35,39)(H4,32,33,36)/t25-,27-,31+/m1/s1
InChIKeyNTZCZUGYEWSAQU-HQTJAOSFSA-N
XLogP3.72
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 53.72
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

(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,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
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)-2-amino-3-cyclohexylpropanoyl]-N-[(6-amino-5-methyl-3-pyridinyl)methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide;dihydrochloride
CID 20684604
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143102508
N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-amino-2-oxoethyl)amino]-3-cyclohexylpropanamide
CID 71185882
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(propanoylamino)propanamide
CID 71185589
(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
CID 132509501
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide (CID 20684647) is (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide is NC(N)=Nc1ccc(CNC(=O)[C@]23C[C@H]2CCCN3C(=O)[C@@H](CC2CCCCC2)NCc2ccccc2)cc1.
What is the InChIKey of (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is NTZCZUGYEWSAQU-HQTJAOSFSA-N. The full InChI is InChI=1S/C31H42N6O2/c32-30(33)36-26-15-13-24(14-16-26)21-35-29(39)31-19-25(31)12-7-17-37(31)28(38)27(18-22-8-3-1-4-9-22)34-20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,22,25,27,34H,1,3-4,7-9,12,17-21H2,(H,35,39)(H4,32,33,36)/t25-,27-,31+/m1/s1.
What are the key properties of (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
(1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 530.72 g/mol, XLogP of 3.72, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-[(2R)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 20684647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).