(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

C43H72N8O14 — CID 160729281

IUPAC(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
SMILESCCOC(=O)NCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.CCOC(=O)NCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2NC(C)=O)C1
InChIInChI=1S/C24H40N4O8.C19H32N4O6/c1-6-34-22(32)25-9-11-35-17-8-7-10-28(14-17)19-13-16(21(30)31)12-18(20(19)26-15(2)29)27-23(33)36-24(3,4)5;1-3-28-19(27)21-6-8-29-14-5-4-7-23(11-14)16-10-13(18(25)26)9-15(20)17(16)22-12(2)24/h13,17-20H,6-12,14H2,1-5H3,(H,25,32)(H,26,29)(H,27,33)(H,30,31);10,14-17H,3-9,11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t17-,18-,19+,20+;14-,15-,16+,17+/m00/s1
InChIKeyRUCRJSQKTKLOCM-TZSSGVLNSA-N
MW925.09 g/mol
LogP1.22
Rot. Bonds17

About (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

(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 (PubChem CID 160729281) has the molecular formula C43H72N8O14 and a molecular weight of 925.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160729281
Molecular FormulaC43H72N8O14
Molecular Weight925.09 g/mol
Exact Mass924.52
IUPAC Name(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
SMILESCCOC(=O)NCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.CCOC(=O)NCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2NC(C)=O)C1
InChIInChI=1S/C24H40N4O8.C19H32N4O6/c1-6-34-22(32)25-9-11-35-17-8-7-10-28(14-17)19-13-16(21(30)31)12-18(20(19)26-15(2)29)27-23(33)36-24(3,4)5;1-3-28-19(27)21-6-8-29-14-5-4-7-23(11-14)16-10-13(18(25)26)9-15(20)17(16)22-12(2)24/h13,17-20H,6-12,14H2,1-5H3,(H,25,32)(H,26,29)(H,27,33)(H,30,31);10,14-17H,3-9,11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t17-,18-,19+,20+;14-,15-,16+,17+/m00/s1
InChIKeyRUCRJSQKTKLOCM-TZSSGVLNSA-N
XLogP1.22
TPSA298.75 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.09
LogP ≤ 51.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 134335654
(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-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379017
(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-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379005
(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
CID 158290896
(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 175091572
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid
CID 72720526

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)NCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.CCOC(=O)NCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2NC(C)=O)C1.
What is the InChIKey of (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?
The InChIKey is RUCRJSQKTKLOCM-TZSSGVLNSA-N. The full InChI is InChI=1S/C24H40N4O8.C19H32N4O6/c1-6-34-22(32)25-9-11-35-17-8-7-10-28(14-17)19-13-16(21(30)31)12-18(20(19)26-15(2)29)27-23(33)36-24(3,4)5;1-3-28-19(27)21-6-8-29-14-5-4-7-23(11-14)16-10-13(18(25)26)9-15(20)17(16)22-12(2)24/h13,17-20H,6-12,14H2,1-5H3,(H,25,32)(H,26,29)(H,27,33)(H,30,31);10,14-17H,3-9,11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t17-,18-,19+,20+;14-,15-,16+,17+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 925.09 g/mol, XLogP of 1.22, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160729281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).