(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C25H35NO5 — CID 157292287

IUPAC(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C25H35NO5/c1-3-31-25(30)20(14-13-18-9-5-4-6-10-18)15-17(2)23(27)26-21-12-8-7-11-19(21)16-22(26)24(28)29/h4-6,9-10,17,19-22H,3,7-8,11-16H2,1-2H3,(H,28,29)/t17-,19+,20-,21+,22+/m1/s1
InChIKeyBAYFKRAVBOENRX-YYDGMXKLSA-N
MW429.56 g/mol
LogP4.07
Rot. Bonds9

About (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 157292287) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID157292287
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C25H35NO5/c1-3-31-25(30)20(14-13-18-9-5-4-6-10-18)15-17(2)23(27)26-21-12-8-7-11-19(21)16-22(26)24(28)29/h4-6,9-10,17,19-22H,3,7-8,11-16H2,1-2H3,(H,28,29)/t17-,19+,20-,21+,22+/m1/s1
InChIKeyBAYFKRAVBOENRX-YYDGMXKLSA-N
XLogP4.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-nitrosoamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 171380609
(2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67885062
(2S,3aS,6aS)-1-[(2S)-2-[cyclopropyl-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143733548
1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 67884831
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 69244312
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 157292287) is (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)C[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BAYFKRAVBOENRX-YYDGMXKLSA-N. The full InChI is InChI=1S/C25H35NO5/c1-3-31-25(30)20(14-13-18-9-5-4-6-10-18)15-17(2)23(27)26-21-12-8-7-11-19(21)16-22(26)24(28)29/h4-6,9-10,17,19-22H,3,7-8,11-16H2,1-2H3,(H,28,29)/t17-,19+,20-,21+,22+/m1/s1.
What are the key properties of (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(2R,4R)-4-ethoxycarbonyl-2-methyl-6-phenylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 157292287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).