(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid

C26H29FN4O5 — CID 59829653

IUPAC(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C26H29FN4O5/c1-14-21(13-18-17-12-16(27)6-7-19(17)29-24(18)33)28-15(2)23(14)25(34)30-20(26(35)36)8-9-22(32)31-10-4-3-5-11-31/h6-7,12-13,20,28H,3-5,8-11H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/b18-13-/t20-/m0/s1
InChIKeyZZQWLFJRTXHHSE-LVSKKATPSA-N
MW496.54 g/mol
LogP3.24
Rot. Bonds7

About (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid

(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid (PubChem CID 59829653) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid
PubChem CID59829653
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)O
InChIInChI=1S/C26H29FN4O5/c1-14-21(13-18-17-12-16(27)6-7-19(17)29-24(18)33)28-15(2)23(14)25(34)30-20(26(35)36)8-9-22(32)31-10-4-3-5-11-31/h6-7,12-13,20,28H,3-5,8-11H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/b18-13-/t20-/m0/s1
InChIKeyZZQWLFJRTXHHSE-LVSKKATPSA-N
XLogP3.24
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid?
The IUPAC name of (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid (CID 59829653) is (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid?
The InChIKey is ZZQWLFJRTXHHSE-LVSKKATPSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-14-21(13-18-17-12-16(27)6-7-19(17)29-24(18)33)28-15(2)23(14)25(34)30-20(26(35)36)8-9-22(32)31-10-4-3-5-11-31/h6-7,12-13,20,28H,3-5,8-11H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/b18-13-/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid?
(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid has a molecular weight of 496.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxo-5-piperidin-1-ylpentanoic acid is sourced from PubChem (CID 59829653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).