4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid

C27H31FN4O8 — CID 11341952

About 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid

4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid (PubChem CID 11341952) has the molecular formula C27H31FN4O8 and a molecular weight of 558.56 g/mol. Its IUPAC name is 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid
• PubChem CID: 11341952
• Molecular Formula: C27H31FN4O8
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.21
• IUPAC Name: 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@@H](O)C[C@@H](O)CC(=O)N1CCOCC1C(=O)O
• InChI: InChI=1S/C27H31FN4O8/c1-13-21(10-19-18-7-15(28)3-4-20(18)31-25(19)36)30-14(2)24(13)26(37)29-11-17(34)8-16(33)9-23(35)32-5-6-40-12-22(32)27(38)39/h3-4,7,10,16-17,22,30,33-34H,5-6,8-9,11-12H2,1-2H3,(H,29,37)(H,31,36)(H,38,39)/b19-10-/t16-,17+,22?/m1/s1
• InChIKey: ZMQUQTMVZGPBAS-QYENJMKGSA-N
• XLogP: 0.81
• TPSA: 181.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid?

The IUPAC name of 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid (CID 11341952) is 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid.

What is the SMILES notation for 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid?

The canonical SMILES for 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@@H](O)C[C@@H](O)CC(=O)N1CCOCC1C(=O)O.

What is the InChIKey of 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid?

The InChIKey is ZMQUQTMVZGPBAS-QYENJMKGSA-N. The full InChI is InChI=1S/C27H31FN4O8/c1-13-21(10-19-18-7-15(28)3-4-20(18)31-25(19)36)30-14(2)24(13)26(37)29-11-17(34)8-16(33)9-23(35)32-5-6-40-12-22(32)27(38)39/h3-4,7,10,16-17,22,30,33-34H,5-6,8-9,11-12H2,1-2H3,(H,29,37)(H,31,36)(H,38,39)/b19-10-/t16-,17+,22?/m1/s1.

What are the key properties of 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid?

4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid has a molecular weight of 558.56 g/mol, XLogP of 0.81, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxyhexanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 11341952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).