(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide

C22H33N5O2 — CID 147687428

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C22H33N5O2/c23-19(16-6-2-1-3-7-16)22(29)27-13-5-4-8-18(27)21(28)26-14-15-9-11-17(12-10-15)20(24)25/h9-12,16,18-19H,1-8,13-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m0/s1
InChIKeyGQHOUBVWILSWEL-RBUKOAKNSA-N
MW399.54 g/mol
LogP1.88
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide (PubChem CID 147687428) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
PubChem CID147687428
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C22H33N5O2/c23-19(16-6-2-1-3-7-16)22(29)27-13-5-4-8-18(27)21(28)26-14-15-9-11-17(12-10-15)20(24)25/h9-12,16,18-19H,1-8,13-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m0/s1
InChIKeyGQHOUBVWILSWEL-RBUKOAKNSA-N
XLogP1.88
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.88
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

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
CID 158332814
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide (CID 147687428) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](N)C2CCCCC2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide?
The InChIKey is GQHOUBVWILSWEL-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H33N5O2/c23-19(16-6-2-1-3-7-16)22(29)27-13-5-4-8-18(27)21(28)26-14-15-9-11-17(12-10-15)20(24)25/h9-12,16,18-19H,1-8,13-14,23H2,(H3,24,25)(H,26,28)/t18-,19+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 147687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).