[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid

C38H46N4O13 — CID 87821255

IUPAC[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C\O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1.NC1CCCCC1C(=O)O
InChIInChI=1S/C31H33N3O11.C7H13NO2/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24;8-6-4-2-1-3-5(6)7(9)10/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40);5-6H,1-4,8H2,(H,9,10)/b21-12-,24-23+;/t22-,25+,26+,27+,31-,34?;/m0./s1
InChIKeyLCORHGJPRQLGKK-URLIRQIJSA-N
MW766.80 g/mol
LogP1.48
Rot. Bonds11

About [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid

[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid (PubChem CID 87821255) has the molecular formula C38H46N4O13 and a molecular weight of 766.80 g/mol. Its IUPAC name is [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid
PubChem CID87821255
Molecular FormulaC38H46N4O13
Molecular Weight766.80 g/mol
Exact Mass766.31
IUPAC Name[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C\O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1.NC1CCCCC1C(=O)O
InChIInChI=1S/C31H33N3O11.C7H13NO2/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24;8-6-4-2-1-3-5(6)7(9)10/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40);5-6H,1-4,8H2,(H,9,10)/b21-12-,24-23+;/t22-,25+,26+,27+,31-,34?;/m0./s1
InChIKeyLCORHGJPRQLGKK-URLIRQIJSA-N
XLogP1.48
TPSA256.42 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.80
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid?
The IUPAC name of [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid (CID 87821255) is [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid.
What is the SMILES notation for [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid?
The canonical SMILES for [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid is COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)N/C(=C\O)C(C)=O)=C2\[C@@H](OC(C)=O)[C@H](O)[C@@H]3CN23)[C@]2(C)CO2)c2cccc(C)c2c1.NC1CCCCC1C(=O)O.
What is the InChIKey of [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid?
The InChIKey is LCORHGJPRQLGKK-URLIRQIJSA-N. The full InChI is InChI=1S/C31H33N3O11.C7H13NO2/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24;8-6-4-2-1-3-5(6)7(9)10/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40);5-6H,1-4,8H2,(H,9,10)/b21-12-,24-23+;/t22-,25+,26+,27+,31-,34?;/m0./s1.
What are the key properties of [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid?
[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid has a molecular weight of 766.80 g/mol, XLogP of 1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid is sourced from PubChem (CID 87821255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).