[(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

C24H32N2O9 — CID 135007306

IUPAC[(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
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1NCC=CCN(C(C)=O)C1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H32N2O9/c1-14(27)26(24-21(34-17(4)30)10-11-22(24)35-18(5)31)13-7-6-12-25-23-19(32-15(2)28)8-9-20(23)33-16(3)29/h6-11,19-25H,12-13H2,1-5H3/t19-,20+,21-,22+,23?,24?
InChIKeyJMMATMDSGDXVHI-QVGYUHCVSA-N
MW492.53 g/mol
LogP0.58
Rot. Bonds10

About [(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

[(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 (PubChem CID 135007306) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135007306
Molecular FormulaC24H32N2O9
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1NCC=CCN(C(C)=O)C1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C24H32N2O9/c1-14(27)26(24-21(34-17(4)30)10-11-22(24)35-18(5)31)13-7-6-12-25-23-19(32-15(2)28)8-9-20(23)33-16(3)29/h6-11,19-25H,12-13H2,1-5H3/t19-,20+,21-,22+,23?,24?
InChIKeyJMMATMDSGDXVHI-QVGYUHCVSA-N
XLogP0.58
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 50.58
H-Bond Donors ≤ 51
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-[4-[acetyl-[(2R,5S)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enylamino]-4-acetyloxycyclopent-2-en-1-yl] acetate with MolForge

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Related Compounds

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CID 9888664
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
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(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
[(1R,4S)-4-acetyloxy-5-[acetyl(prop-2-enyl)amino]cyclopent-2-en-1-yl] acetate
CID 11448889
2-Acetoamido-1,3-diacetoxy-9-methyl-4,8-octadecanediene
CID 72792142
2-Acetamido-1,3-diacetoxy-4,8,10-octadecatriene
CID 129725879
2-Acetamido-1,3-diacetoxy-4,15-docosadiene
CID 129725920
Acetamide, N-[(1S,2R,3E)-2-(acetyloxy)-1-[(acetyloxy)methyl]-3-heptadecenyl]-
CID 5363569
[(1S,4R,5S)-5-[(2-amino-2-oxoethyl)amino]-4-methoxycyclopent-2-en-1-yl] acetate
CID 10633096
[(E,2S,3R)-2-acetamido-3-methoxyoctadec-4-enyl] acetate
CID 101923500
[(Z,2S)-5-[[(2R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 134550169
[(Z,2S)-5-[[(2R,3R)-2-methoxypentan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618305

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1NCC=CCN(C(C)=O)C1[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is JMMATMDSGDXVHI-QVGYUHCVSA-N. The full InChI is InChI=1S/C24H32N2O9/c1-14(27)26(24-21(34-17(4)30)10-11-22(24)35-18(5)31)13-7-6-12-25-23-19(32-15(2)28)8-9-20(23)33-16(3)29/h6-11,19-25H,12-13H2,1-5H3/t19-,20+,21-,22+,23?,24?.
What are the key properties of [(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?
[(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 has a molecular weight of 492.53 g/mol, XLogP of 0.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135007306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).