benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C26H40N2O4 — CID 142683021

IUPACbenzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCC[C@H](N[C@@H](C)CN1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIInChI=1S/C26H40N2O4/c1-4-11-22(25(29)31-5-2)27-19(3)17-28-23-15-10-9-14-21(23)16-24(28)26(30)32-18-20-12-7-6-8-13-20/h6-8,12-13,19,21-24,27H,4-5,9-11,14-18H2,1-3H3/t19-,21-,22-,23-,24-/m0/s1
InChIKeySDEHQDAFFNIGBE-DUSBTPNUSA-N
MW444.62 g/mol
LogP4.07
Rot. Bonds11

About benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 142683021) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID142683021
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Namebenzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCC[C@H](N[C@@H](C)CN1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIInChI=1S/C26H40N2O4/c1-4-11-22(25(29)31-5-2)27-19(3)17-28-23-15-10-9-14-21(23)16-24(28)26(30)32-18-20-12-7-6-8-13-20/h6-8,12-13,19,21-24,27H,4-5,9-11,14-18H2,1-3H3/t19-,21-,22-,23-,24-/m0/s1
InChIKeySDEHQDAFFNIGBE-DUSBTPNUSA-N
XLogP4.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

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
benzyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 45039164
(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
benzyl (2R,3aR,7aR)-1-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylcarbamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 99940979
benzyl (2S,3aS,7aS)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylcarbamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 129460442
benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 129407428
(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
benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
CID 99867085
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
(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
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 benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 142683021) is benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CCC[C@H](N[C@@H](C)CN1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.
What is the InChIKey of benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is SDEHQDAFFNIGBE-DUSBTPNUSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-4-11-22(25(29)31-5-2)27-19(3)17-28-23-15-10-9-14-21(23)16-24(28)26(30)32-18-20-12-7-6-8-13-20/h6-8,12-13,19,21-24,27H,4-5,9-11,14-18H2,1-3H3/t19-,21-,22-,23-,24-/m0/s1.
What are the key properties of benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 142683021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).