(2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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

C₇₄H₈₁F₃N₁₂O₁₆ — CID 158119000

About (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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 158119000) has the molecular formula C₇₄H₈₁F₃N₁₂O₁₆ and a molecular weight of 1451.52 g/mol. Its IUPAC name is (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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: 158119000
• Molecular Formula: C₇₄H₈₁F₃N₁₂O₁₆
• Molecular Weight: 1451.52 g/mol
• Exact Mass: 1450.58
• IUPAC Name: (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)O.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)O.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C26H29FN4O5.C25H27FN4O6.C23H25FN4O5/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;1-13-20(12-17-16-11-15(26)3-4-18(16)28-23(17)32)27-14(2)22(13)24(33)29-19(25(34)35)5-6-21(31)30-7-9-36-10-8-30;1-11-18(10-15-14-9-13(24)5-6-16(14)26-21(15)30)25-12(2)20(11)22(31)27-17(23(32)33)7-8-19(29)28(3)4/h6-7,12-13,20,28H,3-5,8-11H2,1-2H3,(H,29,33)(H,30,34)(H,35,36);3-4,11-12,19,27H,5-10H2,1-2H3,(H,28,32)(H,29,33)(H,34,35);5-6,9-10,17,25H,7-8H2,1-4H3,(H,26,30)(H,27,31)(H,32,33)/b18-13-;17-12-;15-10-/t20-;19-;17-/m100/s1
• InChIKey: FRJJFESBZVPBDU-ACNOLVRDSA-N
• XLogP: 7.64
• TPSA: 404.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1451.52
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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 158119000) is (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)N(C)C)C(=O)O.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)O.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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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 FRJJFESBZVPBDU-ACNOLVRDSA-N. The full InChI is InChI=1S/C26H29FN4O5.C25H27FN4O6.C23H25FN4O5/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;1-13-20(12-17-16-11-15(26)3-4-18(16)28-23(17)32)27-14(2)22(13)24(33)29-19(25(34)35)5-6-21(31)30-7-9-36-10-8-30;1-11-18(10-15-14-9-13(24)5-6-16(14)26-21(15)30)25-12(2)20(11)22(31)27-17(23(32)33)7-8-19(29)28(3)4/h6-7,12-13,20,28H,3-5,8-11H2,1-2H3,(H,29,33)(H,30,34)(H,35,36);3-4,11-12,19,27H,5-10H2,1-2H3,(H,28,32)(H,29,33)(H,34,35);5-6,9-10,17,25H,7-8H2,1-4H3,(H,26,30)(H,27,31)(H,32,33)/b18-13-;17-12-;15-10-/t20-;19-;17-/m100/s1.

What are the key properties of (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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 1451.52 g/mol, XLogP of 7.64, 21 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(dimethylamino)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-oxopentanoic acid;(2S)-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-5-morpholin-4-yl-5-oxopentanoic acid;(2R)-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 158119000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158119000 — identifiers, structure, computed properties (public domain)

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