(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid

C17H29N5O4 — CID 72720641

IUPAC(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C17H29N5O4/c1-3-26-12-5-4-6-22(9-12)14-8-11(16(24)25)7-13(21-17(18)19)15(14)20-10(2)23/h8,12-15H,3-7,9H2,1-2H3,(H,20,23)(H,24,25)(H4,18,19,21)/t12-,13+,14-,15-/m1/s1
InChIKeyFWDDBWNYCUDOQK-LXTVHRRPSA-N
MW367.45 g/mol
LogP-0.58
Rot. Bonds6

About (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 72720641) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
PubChem CID72720641
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Name(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C17H29N5O4/c1-3-26-12-5-4-6-22(9-12)14-8-11(16(24)25)7-13(21-17(18)19)15(14)20-10(2)23/h8,12-15H,3-7,9H2,1-2H3,(H,20,23)(H,24,25)(H4,18,19,21)/t12-,13+,14-,15-/m1/s1
InChIKeyFWDDBWNYCUDOQK-LXTVHRRPSA-N
XLogP-0.58
TPSA143.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721959
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
CID 72720848
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720754
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379017
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
CID 158080391
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 134335654
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
CID 158290896
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid (CID 72720641) is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid is CCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]2NC(C)=O)C1.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is FWDDBWNYCUDOQK-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H29N5O4/c1-3-26-12-5-4-6-22(9-12)14-8-11(16(24)25)7-13(21-17(18)19)15(14)20-10(2)23/h8,12-15H,3-7,9H2,1-2H3,(H,20,23)(H,24,25)(H4,18,19,21)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of -0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72720641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).