(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C27H46N4O8 — CID 171592373

IUPAC(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3C[C@@H](C1)CC(OCCOCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(C3)C2
InChIInChI=1S/C27H46N4O8/c28-13-20-2-1-4-31(20)23(35)15-30-26-9-18-8-19(10-26)12-27(11-18,17-26)39-7-6-38-5-3-29-14-21(33)24(36)25(37)22(34)16-32/h18-22,24-25,29-30,32-34,36-37H,1-12,14-17H2/t18-,19?,20-,21-,22+,24+,25+,26?,27?/m0/s1
InChIKeyIALXYHXCDZJYPC-NTBVYRNUSA-N
MW554.69 g/mol
LogP-1.76
Rot. Bonds16

About (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 171592373) has the molecular formula C27H46N4O8 and a molecular weight of 554.69 g/mol. Its IUPAC name is (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID171592373
Molecular FormulaC27H46N4O8
Molecular Weight554.69 g/mol
Exact Mass554.33
IUPAC Name(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3C[C@@H](C1)CC(OCCOCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(C3)C2
InChIInChI=1S/C27H46N4O8/c28-13-20-2-1-4-31(20)23(35)15-30-26-9-18-8-19(10-26)12-27(11-18,17-26)39-7-6-38-5-3-29-14-21(33)24(36)25(37)22(34)16-32/h18-22,24-25,29-30,32-34,36-37H,1-12,14-17H2/t18-,19?,20-,21-,22+,24+,25+,26?,27?/m0/s1
InChIKeyIALXYHXCDZJYPC-NTBVYRNUSA-N
XLogP-1.76
TPSA187.77 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 5-1.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 171592373) is (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC12CC3C[C@@H](C1)CC(OCCOCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is IALXYHXCDZJYPC-NTBVYRNUSA-N. The full InChI is InChI=1S/C27H46N4O8/c28-13-20-2-1-4-31(20)23(35)15-30-26-9-18-8-19(10-26)12-27(11-18,17-26)39-7-6-38-5-3-29-14-21(33)24(36)25(37)22(34)16-32/h18-22,24-25,29-30,32-34,36-37H,1-12,14-17H2/t18-,19?,20-,21-,22+,24+,25+,26?,27?/m0/s1.
What are the key properties of (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 554.69 g/mol, XLogP of -1.76, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(7S)-3-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 171592373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).