(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid

C17H28N4O4 — CID 72722061

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCC(=O)N[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C17H28N4O4/c1-3-15(23)20-12-5-4-6-21(9-12)14-8-11(17(24)25)7-13(18)16(14)19-10(2)22/h8,12-14,16H,3-7,9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13+,14-,16-/m1/s1
InChIKeyQDBVJKFDNQZREI-HLPPOEQASA-N
MW352.44 g/mol
LogP-0.41
Rot. Bonds5

About (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 72722061) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
PubChem CID72722061
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCC(=O)N[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C17H28N4O4/c1-3-15(23)20-12-5-4-6-21(9-12)14-8-11(17(24)25)7-13(18)16(14)19-10(2)22/h8,12-14,16H,3-7,9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13+,14-,16-/m1/s1
InChIKeyQDBVJKFDNQZREI-HLPPOEQASA-N
XLogP-0.41
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379005
(3R,4R,5S)-4-acetamido-3-[(3S)-3-(butylsulfonylamino)piperidin-1-yl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
CID 72720848
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-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720754
(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
(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 175091572
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720641
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-[2-(ethoxycarbonylamino)ethoxy]piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3S)-3-[2-(ethoxycarbonylamino)ethoxy]piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
CID 160729281

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid (CID 72722061) is (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid is CCC(=O)N[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is QDBVJKFDNQZREI-HLPPOEQASA-N. The full InChI is InChI=1S/C17H28N4O4/c1-3-15(23)20-12-5-4-6-21(9-12)14-8-11(17(24)25)7-13(18)16(14)19-10(2)22/h8,12-14,16H,3-7,9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,13+,14-,16-/m1/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 352.44 g/mol, XLogP of -0.41, 5 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-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72722061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).