CID 171042246

C23H44N3O5 — CID 171042246

IUPAC—
SMILESCC(C)C.[2H]C([2H])([2H])[C@]([2H])(N[C@@H](CCC)C(=O)OCC)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.[NH2]
InChIInChI=1S/C19H32N2O5.C4H10.H2N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2)3;/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3H3;1H2/t12-,13-,14-,15-,16-;;/m0../s1/i3D3,12D;;
InChIKeyBVDGAPZRSBLITH-SPKGNDENSA-N
MW446.65 g/mol
LogP3.55
Rot. Bonds9

About CID 171042246

CID 171042246 (PubChem CID 171042246) has the molecular formula C23H44N3O5 and a molecular weight of 446.65 g/mol.

Molecular Properties

Compound NameCID 171042246
PubChem CID171042246
Molecular FormulaC23H44N3O5
Molecular Weight446.65 g/mol
Exact Mass446.35
IUPAC Name—
SMILESCC(C)C.[2H]C([2H])([2H])[C@]([2H])(N[C@@H](CCC)C(=O)OCC)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.[NH2]
InChIInChI=1S/C19H32N2O5.C4H10.H2N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2)3;/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3H3;1H2/t12-,13-,14-,15-,16-;;/m0../s1/i3D3,12D;;
InChIKeyBVDGAPZRSBLITH-SPKGNDENSA-N
XLogP3.55
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 169445491
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butan-2-amine
CID 174596026
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 174650662
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(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
CID 161182035
(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)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76966330
(2S,3aR,7aR)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884900
(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
(2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13326448
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxotetradecan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 57133643

Frequently Asked Questions

What is the IUPAC name of CID 171042246?
The IUPAC name of CID 171042246 (CID 171042246) is not available.
What is the SMILES notation for CID 171042246?
The canonical SMILES for CID 171042246 is CC(C)C.[2H]C([2H])([2H])[C@]([2H])(N[C@@H](CCC)C(=O)OCC)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.[NH2].
What is the InChIKey of CID 171042246?
The InChIKey is BVDGAPZRSBLITH-SPKGNDENSA-N. The full InChI is InChI=1S/C19H32N2O5.C4H10.H2N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2)3;/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3H3;1H2/t12-,13-,14-,15-,16-;;/m0../s1/i3D3,12D;;.
What are the key properties of CID 171042246?
CID 171042246 has a molecular weight of 446.65 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171042246 is sourced from PubChem (CID 171042246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).