[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate

C26H34N2O10 — CID 11341615

IUPAC[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1N(C/C=C/CN(C(C)=O)C1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O)C(C)=O
InChIInChI=1S/C26H34N2O10/c1-15(29)27(25-21(35-17(3)31)9-10-22(25)36-18(4)32)13-7-8-14-28(16(2)30)26-23(37-19(5)33)11-12-24(26)38-20(6)34/h7-12,21-26H,13-14H2,1-6H3/b8-7+/t21-,22+,23-,24+,25?,26?
InChIKeyLAOHSTRJTXMBNI-BUVFPKDUSA-N
MW534.56 g/mol
LogP0.84
Rot. Bonds10

About [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate

[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate (PubChem CID 11341615) has the molecular formula C26H34N2O10 and a molecular weight of 534.56 g/mol. Its IUPAC name is [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate
PubChem CID11341615
Molecular FormulaC26H34N2O10
Molecular Weight534.56 g/mol
Exact Mass534.22
IUPAC Name[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1N(C/C=C/CN(C(C)=O)C1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O)C(C)=O
InChIInChI=1S/C26H34N2O10/c1-15(29)27(25-21(35-17(3)31)9-10-22(25)36-18(4)32)13-7-8-14-28(16(2)30)26-23(37-19(5)33)11-12-24(26)38-20(6)34/h7-12,21-26H,13-14H2,1-6H3/b8-7+/t21-,22+,23-,24+,25?,26?
InChIKeyLAOHSTRJTXMBNI-BUVFPKDUSA-N
XLogP0.84
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate with MolForge

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Related Compounds

[(2R,3R)-1-acetyl-2-[(1S)-1-acetyloxyprop-2-enyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 11208287
[(1R,4S)-4-acetyloxy-5-[acetyl(prop-2-enyl)amino]cyclopent-2-en-1-yl] acetate
CID 11448889
[(1S,4R)-5-[4-[acetyl-[(2R,5S)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enylamino]-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 135007306
[(1S,4R,5R)-5-[acetyl(prop-2-enyl)amino]-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl] acetate
CID 11268224
[(5R,8S,8aR)-5-[(E)-dodec-2-enyl]-3-oxo-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 11824631
[(1S,4R)-4-acetyloxy-5-[acetyl(propyl)amino]cyclopent-2-en-1-yl] acetate
CID 21722761

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate (CID 11341615) is [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1N(C/C=C/CN(C(C)=O)C1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O)C(C)=O.
What is the InChIKey of [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate?
The InChIKey is LAOHSTRJTXMBNI-BUVFPKDUSA-N. The full InChI is InChI=1S/C26H34N2O10/c1-15(29)27(25-21(35-17(3)31)9-10-22(25)36-18(4)32)13-7-8-14-28(16(2)30)26-23(37-19(5)33)11-12-24(26)38-20(6)34/h7-12,21-26H,13-14H2,1-6H3/b8-7+/t21-,22+,23-,24+,25?,26?.
What are the key properties of [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate?
[(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate has a molecular weight of 534.56 g/mol, XLogP of 0.84, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-5-[acetyl-[(E)-4-[acetyl-[(2S,5R)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enyl]amino]-4-acetyloxycyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 11341615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).