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

C25H38N6O2 — CID 20684700

IUPAC(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESCN[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)NCc1ccc(N=C(N)N)cc1
InChIInChI=1S/C25H38N6O2/c1-28-21(14-17-6-3-2-4-7-17)22(32)31-13-5-8-19-15-25(19,31)23(33)29-16-18-9-11-20(12-10-18)30-24(26)27/h9-12,17,19,21,28H,2-8,13-16H2,1H3,(H,29,33)(H4,26,27,30)/t19-,21-,25+/m1/s1
InChIKeyLZBLWLAFSIUKOV-ZJCBTPCYSA-N
MW454.62 g/mol
LogP2.15
Rot. Bonds8

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

(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 20684700) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
PubChem CID20684700
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESCN[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)NCc1ccc(N=C(N)N)cc1
InChIInChI=1S/C25H38N6O2/c1-28-21(14-17-6-3-2-4-7-17)22(32)31-13-5-8-19-15-25(19,31)23(33)29-16-18-9-11-20(12-10-18)30-24(26)27/h9-12,17,19,21,28H,2-8,13-16H2,1H3,(H,29,33)(H4,26,27,30)/t19-,21-,25+/m1/s1
InChIKeyLZBLWLAFSIUKOV-ZJCBTPCYSA-N
XLogP2.15
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.15
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)-2-(benzylamino)-3-cyclohexylpropanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide
CID 20684647
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,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
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-amino-3-cyclohexylpropanoyl]-N-[(6-amino-5-methyl-3-pyridinyl)methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide;dihydrochloride
CID 20684604
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
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[1-(benzylcarbamoyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143102508
[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate
CID 54013125
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
(2R,3R)-3-(cyclopentylmethyl)-N-methyl-4-oxo-4-piperidin-1-yl-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanamide
CID 59910648

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide (CID 20684700) is (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide is CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H]2C[C@@]21C(=O)NCc1ccc(N=C(N)N)cc1.
What is the InChIKey of (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is LZBLWLAFSIUKOV-ZJCBTPCYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-28-21(14-17-6-3-2-4-7-17)22(32)31-13-5-8-19-15-25(19,31)23(33)29-16-18-9-11-20(12-10-18)30-24(26)27/h9-12,17,19,21,28H,2-8,13-16H2,1H3,(H,29,33)(H4,26,27,30)/t19-,21-,25+/m1/s1.
What are the key properties of (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide?
(1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]-2-azabicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 20684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).