(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid

C22H26N4O8 — CID 59939322

IUPAC(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
SMILESNC[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)OC1O)C3
InChIInChI=1S/C22H26N4O8/c23-9-12(7-16(27)28)19(30)24-13-5-4-10-2-1-3-11-6-15(26(18(10)11)21(13)32)20(31)25-14-8-17(29)34-22(14)33/h1-3,12-15,22,33H,4-9,23H2,(H,24,30)(H,25,31)(H,27,28)/t12-,13+,14+,15+,22?/m1/s1
InChIKeyUHJDBXKYRPFEIE-FRFAMXRGSA-N
MW474.47 g/mol
LogP-1.83
Rot. Bonds7

About (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid

(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid (PubChem CID 59939322) has the molecular formula C22H26N4O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
PubChem CID59939322
Molecular FormulaC22H26N4O8
Molecular Weight474.47 g/mol
Exact Mass474.18
IUPAC Name(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
SMILESNC[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)OC1O)C3
InChIInChI=1S/C22H26N4O8/c23-9-12(7-16(27)28)19(30)24-13-5-4-10-2-1-3-11-6-15(26(18(10)11)21(13)32)20(31)25-14-8-17(29)34-22(14)33/h1-3,12-15,22,33H,4-9,23H2,(H,24,30)(H,25,31)(H,27,28)/t12-,13+,14+,15+,22?/m1/s1
InChIKeyUHJDBXKYRPFEIE-FRFAMXRGSA-N
XLogP-1.83
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-methylidene-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
CID 67564422
(2R)-2-[[2-[4-[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]piperazin-1-yl]acetyl]amino]-5-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 168928048
N-(2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl)benzamide;5-hydroxy-4-methyloxolan-2-one
CID 142235717
(4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 176555201
(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
CID 172940666
methyl (2R)-2-[[(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]propanoate
CID 139416868
(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 22874525
2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid
CID 168928116
(4R)-4-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[(2-methoxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 168928204
(2S)-2-[[2-[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]piperidin-1-yl]acetyl]amino]-5-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-2-methoxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-5-oxopentanoic acid
CID 168928245
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 102246666
(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 59040919

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid (CID 59939322) is (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid is NC[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)OC1O)C3.
What is the InChIKey of (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The InChIKey is UHJDBXKYRPFEIE-FRFAMXRGSA-N. The full InChI is InChI=1S/C22H26N4O8/c23-9-12(7-16(27)28)19(30)24-13-5-4-10-2-1-3-11-6-15(26(18(10)11)21(13)32)20(31)25-14-8-17(29)34-22(14)33/h1-3,12-15,22,33H,4-9,23H2,(H,24,30)(H,25,31)(H,27,28)/t12-,13+,14+,15+,22?/m1/s1.
What are the key properties of (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid has a molecular weight of 474.47 g/mol, XLogP of -1.83, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59939322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).