(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H69FN8O8S — CID 163266290

About (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163266290) has the molecular formula C51H69FN8O8S and a molecular weight of 973.23 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163266290
• Molecular Formula: C51H69FN8O8S
• Molecular Weight: 973.23 g/mol
• Exact Mass: 972.49
• IUPAC Name: (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\CC)[C@H](C/C=C\CC)N[C@@H]1CCc2ccc(OCC(=O)NCCCNC(=O)COc3cc(-c4scnc4C)ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(NC(=O)C3(F)CC3)C(C)(C)C)cc21
• InChI: InChI=1S/C51H69FN8O8S/c1-7-9-10-12-40(38(53)8-2)58-39-18-16-32-15-17-36(25-37(32)39)67-28-43(62)54-21-11-22-55-44(63)29-68-42-23-33(45-31(3)57-30-69-45)13-14-34(42)26-56-47(64)41-24-35(61)27-60(41)48(65)46(50(4,5)6)59-49(66)51(52)19-20-51/h9-10,13-15,17,23,25,30,35,39-41,46,53,58,61H,7-8,11-12,16,18-22,24,26-29H2,1-6H3,(H,54,62)(H,55,63)(H,56,64)(H,59,66)/b10-9-,53-38+/t35-,39-,40+,41+,46?/m1/s1
• InChIKey: HAYLPTPJDNFZLV-OFUNSDMMSA-N
• XLogP: 5.54
• TPSA: 224.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.23
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163266290) is (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=C(\CC)[C@H](C/C=C\CC)N[C@@H]1CCc2ccc(OCC(=O)NCCCNC(=O)COc3cc(-c4scnc4C)ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(NC(=O)C3(F)CC3)C(C)(C)C)cc21.

What is the InChIKey of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HAYLPTPJDNFZLV-OFUNSDMMSA-N. The full InChI is InChI=1S/C51H69FN8O8S/c1-7-9-10-12-40(38(53)8-2)58-39-18-16-32-15-17-36(25-37(32)39)67-28-43(62)54-21-11-22-55-44(63)29-68-42-23-33(45-31(3)57-30-69-45)13-14-34(42)26-56-47(64)41-24-35(61)27-60(41)48(65)46(50(4,5)6)59-49(66)51(52)19-20-51/h9-10,13-15,17,23,25,30,35,39-41,46,53,58,61H,7-8,11-12,16,18-22,24,26-29H2,1-6H3,(H,54,62)(H,55,63)(H,56,64)(H,59,66)/b10-9-,53-38+/t35-,39-,40+,41+,46?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 973.23 g/mol, XLogP of 5.54, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[[2-[[(3R)-3-[[(Z,4S)-3-iminonon-6-en-4-yl]amino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163266290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).