methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid

C32H46F3N3O9 — CID 44819232

IUPACmethyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C30H45N3O7.C2HF3O2/c1-19(17-20(2)26(38-5)18-23-11-9-8-10-12-23)13-14-24(31)21(3)28(35)33-25(30(37)40-7)15-16-27(34)32-22(4)29(36)39-6;3-2(4,5)1(6)7/h8-14,17,20-22,24-26H,15-16,18,31H2,1-7H3,(H,32,34)(H,33,35);(H,6,7)/b14-13+,19-17+;/t20-,21-,22-,24-,25+,26-;/m0./s1
InChIKeyCQSUGTQXGXPKDT-ZPKGQEIBSA-N
MW673.73 g/mol
LogP3.10
Rot. Bonds16

About methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid

methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid (PubChem CID 44819232) has the molecular formula C32H46F3N3O9 and a molecular weight of 673.73 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
PubChem CID44819232
Molecular FormulaC32H46F3N3O9
Molecular Weight673.73 g/mol
Exact Mass673.32
IUPAC Namemethyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C30H45N3O7.C2HF3O2/c1-19(17-20(2)26(38-5)18-23-11-9-8-10-12-23)13-14-24(31)21(3)28(35)33-25(30(37)40-7)15-16-27(34)32-22(4)29(36)39-6;3-2(4,5)1(6)7/h8-14,17,20-22,24-26H,15-16,18,31H2,1-7H3,(H,32,34)(H,33,35);(H,6,7)/b14-13+,19-17+;/t20-,21-,22-,24-,25+,26-;/m0./s1
InChIKeyCQSUGTQXGXPKDT-ZPKGQEIBSA-N
XLogP3.10
TPSA183.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.73
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
CID 91307008
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
CID 10366183
(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
CID 90738494
methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate
CID 146385241
methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
methyl (2S)-3-phenyl-2-[[(2S)-2-phenyl-2-(2,2,2-trifluoroacetyl)oxyacetyl]amino]propanoate
CID 11122420
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl (2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-methoxy-3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 130272585
methyl (2S)-3-phenyl-2-[[(2S)-2-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoate
CID 11067996

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid (CID 44819232) is methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CQSUGTQXGXPKDT-ZPKGQEIBSA-N. The full InChI is InChI=1S/C30H45N3O7.C2HF3O2/c1-19(17-20(2)26(38-5)18-23-11-9-8-10-12-23)13-14-24(31)21(3)28(35)33-25(30(37)40-7)15-16-27(34)32-22(4)29(36)39-6;3-2(4,5)1(6)7/h8-14,17,20-22,24-26H,15-16,18,31H2,1-7H3,(H,32,34)(H,33,35);(H,6,7)/b14-13+,19-17+;/t20-,21-,22-,24-,25+,26-;/m0./s1.
What are the key properties of methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid?
methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid has a molecular weight of 673.73 g/mol, XLogP of 3.10, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44819232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).