(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C69H79FN10O8S — CID 175798509

About (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175798509) has the molecular formula C69H79FN10O8S and a molecular weight of 1227.52 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175798509
• Molecular Formula: C69H79FN10O8S
• Molecular Weight: 1227.52 g/mol
• Exact Mass: 1226.58
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCC(=O)NCCCNC(=O)COc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c3)c2ncn1C1CCC(O)CC1
• InChI: InChI=1S/C69H79FN10O8S/c1-44-61(89-43-76-44)49-25-26-50(38-74-65(85)54-37-53(82)40-78(54)66(86)62(68(2,3)4)77-67(87)69(70)31-32-69)55(36-49)88-41-57(84)73-34-16-33-72-56(83)24-14-6-5-9-17-45-18-15-19-46(35-45)39-79-60(48-22-12-8-13-23-48)58(47-20-10-7-11-21-47)59-63(71)80(42-75-64(59)79)51-27-29-52(81)30-28-51/h7-8,10-13,15,18-23,25-26,35-36,42-43,51-54,62,71,81-82H,5-6,14,16,24,27-34,37-41H2,1-4H3,(H,72,83)(H,73,84)(H,74,85)(H,77,87)/b71-63-/t51?,52?,53-,54+,62-/m1/s1
• InChIKey: ZPNFBWDVCSLUFJ-UCRLXINHSA-N
• XLogP: 8.83
• TPSA: 245.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.52
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175798509) is (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]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-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCC(=O)NCCCNC(=O)COc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c3)c2ncn1C1CCC(O)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZPNFBWDVCSLUFJ-UCRLXINHSA-N. The full InChI is InChI=1S/C69H79FN10O8S/c1-44-61(89-43-76-44)49-25-26-50(38-74-65(85)54-37-53(82)40-78(54)66(86)62(68(2,3)4)77-67(87)69(70)31-32-69)55(36-49)88-41-57(84)73-34-16-33-72-56(83)24-14-6-5-9-17-45-18-15-19-46(35-45)39-79-60(48-22-12-8-13-23-48)58(47-20-10-7-11-21-47)59-63(71)80(42-75-64(59)79)51-27-29-52(81)30-28-51/h7-8,10-13,15,18-23,25-26,35-36,42-43,51-54,62,71,81-82H,5-6,14,16,24,27-34,37-41H2,1-4H3,(H,72,83)(H,73,84)(H,74,85)(H,77,87)/b71-63-/t51?,52?,53-,54+,62-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1227.52 g/mol, XLogP of 8.83, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[3-[7-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hept-6-ynoylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175798509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).