(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid

C24H39NO4 — CID 25190949

IUPAC(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C24H39NO4/c1-4-6-10-14-20-19(16-17-21(20)26)13-11-8-7-9-12-15-22(27)25-23(24(28)29)18(3)5-2/h6,10,16-20,23H,4-5,7-9,11-15H2,1-3H3,(H,25,27)(H,28,29)/b10-6-/t18-,19-,20-,23-/m0/s1
InChIKeyPTOYKLKRHSDZSH-KWYIECQPSA-N
MW405.58 g/mol
LogP5.06
Rot. Bonds15

About (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid (PubChem CID 25190949) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid
PubChem CID25190949
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C24H39NO4/c1-4-6-10-14-20-19(16-17-21(20)26)13-11-8-7-9-12-15-22(27)25-23(24(28)29)18(3)5-2/h6,10,16-20,23H,4-5,7-9,11-15H2,1-3H3,(H,25,27)(H,28,29)/b10-6-/t18-,19-,20-,23-/m0/s1
InChIKeyPTOYKLKRHSDZSH-KWYIECQPSA-N
XLogP5.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid (CID 25190949) is (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid is CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid?
The InChIKey is PTOYKLKRHSDZSH-KWYIECQPSA-N. The full InChI is InChI=1S/C24H39NO4/c1-4-6-10-14-20-19(16-17-21(20)26)13-11-8-7-9-12-15-22(27)25-23(24(28)29)18(3)5-2/h6,10,16-20,23H,4-5,7-9,11-15H2,1-3H3,(H,25,27)(H,28,29)/b10-6-/t18-,19-,20-,23-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid has a molecular weight of 405.58 g/mol, XLogP of 5.06, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]pentanoic acid is sourced from PubChem (CID 25190949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).