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

C24H32N4O6 — CID 139416868

IUPACmethyl (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
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)CC3
InChIInChI=1S/C24H32N4O6/c1-12(2)19(26-14(4)29)22(31)27-17-10-9-15-7-6-8-16-11-18(28(20(15)16)23(17)32)21(30)25-13(3)24(33)34-5/h6-8,12-13,17-19H,9-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)/t13-,17+,18+,19+/m1/s1
InChIKeyXARDHIZBPKZJPO-RPTUDFQQSA-N
MW472.54 g/mol
LogP0.21
Rot. Bonds7

About 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

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 (PubChem CID 139416868) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID139416868
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)CC3
InChIInChI=1S/C24H32N4O6/c1-12(2)19(26-14(4)29)22(31)27-17-10-9-15-7-6-8-16-11-18(28(20(15)16)23(17)32)21(30)25-13(3)24(33)34-5/h6-8,12-13,17-19H,9-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)/t13-,17+,18+,19+/m1/s1
InChIKeyXARDHIZBPKZJPO-RPTUDFQQSA-N
XLogP0.21
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methyl-pentanoic acid methyl ester
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methyl 2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonylamino)acetate
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(3S)-3-[[(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-methoxy-4,5-dioxopentanoic acid
CID 44309729
(2R)-2-[[(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-3-oxopropanoic acid
CID 44309811
(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-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 44310108
3-[[(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]propanoic acid
CID 44310111
(3S)-3-[[(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-oxobutanoic acid
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CID 22874513
(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 22874526
(2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 22874530
{[((2S,5S)-5-{(2S,3S)-2-[2-(2-Fluoro-ethoxy)-acetylamino]-3-methyl-pentanoylamino}-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carbonyl)-amino]-methyl}-boronic acid
CID 168430442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)CC3.
What is the InChIKey of 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?
The InChIKey is XARDHIZBPKZJPO-RPTUDFQQSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-12(2)19(26-14(4)29)22(31)27-17-10-9-15-7-6-8-16-11-18(28(20(15)16)23(17)32)21(30)25-13(3)24(33)34-5/h6-8,12-13,17-19H,9-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)/t13-,17+,18+,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.54 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139416868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).