methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate

C22H28N2O6 — CID 23243315

IUPACmethyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]2CC[C@@H](OC(C)=O)C[C@@H]2N1C(C)=O)c1ccccc1
InChIInChI=1S/C22H28N2O6/c1-13(25)24-18-12-17(30-14(2)26)10-9-16(18)11-19(24)21(27)23-20(22(28)29-3)15-7-5-4-6-8-15/h4-8,16-20H,9-12H2,1-3H3,(H,23,27)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyUUUCFBBKSNBQIS-LJDSDSDDSA-N
MW416.47 g/mol
LogP1.74
Rot. Bonds5

About methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate (PubChem CID 23243315) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate
PubChem CID23243315
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namemethyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]2CC[C@@H](OC(C)=O)C[C@@H]2N1C(C)=O)c1ccccc1
InChIInChI=1S/C22H28N2O6/c1-13(25)24-18-12-17(30-14(2)26)10-9-16(18)11-19(24)21(27)23-20(22(28)29-3)15-7-5-4-6-8-15/h4-8,16-20H,9-12H2,1-3H3,(H,23,27)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyUUUCFBBKSNBQIS-LJDSDSDDSA-N
XLogP1.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

2-[[(3R,5S)-3,5-bis[(2-methoxy-2-oxo-1-phenylethyl)carbamoyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 122202039
(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 89087574
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 175695357
methyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 71308112
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
methyl (2R)-2-[[(2S)-2,3-diacetyloxypropanoyl]amino]-2-phenylacetate
CID 10711968
methyl (2R)-2-[[(2R,4R)-2-(2-methylprop-1-enyl)oxane-4-carbonyl]amino]-2-phenylacetate
CID 102170504
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl (2R)-2-phenyl-2-[[1-(2-pyridin-2-ylethyl)aziridine-2-carbonyl]amino]acetate
CID 74225639
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate (CID 23243315) is methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]2CC[C@@H](OC(C)=O)C[C@@H]2N1C(C)=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is UUUCFBBKSNBQIS-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-13(25)24-18-12-17(30-14(2)26)10-9-16(18)11-19(24)21(27)23-20(22(28)29-3)15-7-5-4-6-8-15/h4-8,16-20H,9-12H2,1-3H3,(H,23,27)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 416.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3aS,6R,7aS)-1-acetyl-6-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 23243315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).