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

C19H32N6O5 — CID 72721959

IUPAC(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCNC(=O)OC[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/C19H32N6O5/c1-3-22-19(29)30-10-12-5-4-6-25(9-12)15-8-13(17(27)28)7-14(24-18(20)21)16(15)23-11(2)26/h8,12,14-16H,3-7,9-10H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)(H4,20,21,24)/t12-,14-,15+,16+/m0/s1
InChIKeyQCNFQASAJIDIOZ-ARLBYUKCSA-N
MW424.50 g/mol
LogP-0.63
Rot. Bonds7

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

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 72721959) has the molecular formula C19H32N6O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
PubChem CID72721959
Molecular FormulaC19H32N6O5
Molecular Weight424.50 g/mol
Exact Mass424.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCNC(=O)OC[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/C19H32N6O5/c1-3-22-19(29)30-10-12-5-4-6-25(9-12)15-8-13(17(27)28)7-14(24-18(20)21)16(15)23-11(2)26/h8,12,14-16H,3-7,9-10H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)(H4,20,21,24)/t12-,14-,15+,16+/m0/s1
InChIKeyQCNFQASAJIDIOZ-ARLBYUKCSA-N
XLogP-0.63
TPSA172.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(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-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720754
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
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-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
(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-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
CID 10290979
(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
(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
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379017

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid (CID 72721959) is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid is CCNC(=O)OC[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-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is QCNFQASAJIDIOZ-ARLBYUKCSA-N. The full InChI is InChI=1S/C19H32N6O5/c1-3-22-19(29)30-10-12-5-4-6-25(9-12)15-8-13(17(27)28)7-14(24-18(20)21)16(15)23-11(2)26/h8,12,14-16H,3-7,9-10H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)(H4,20,21,24)/t12-,14-,15+,16+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of -0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72721959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).