(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H72N10O11S2 — CID 161054197

About (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 161054197) has the molecular formula C58H72N10O11S2 and a molecular weight of 1149.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 161054197
• Molecular Formula: C58H72N10O11S2
• Molecular Weight: 1149.41 g/mol
• Exact Mass: 1148.48
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)C(C)(C)C)CC1
• InChI: InChI=1S/C58H72N10O11S2/c1-33-45(80-31-63-33)35-10-12-37(26-61-49(71)41-24-39(69)28-67(41)51(73)47(55(3,4)5)65-53(75)57(30-59)14-15-57)43(22-35)78-20-18-77-19-21-79-44-23-36(46-34(2)64-32-81-46)11-13-38(44)27-62-50(72)42-25-40(70)29-68(42)52(74)48(56(6,7)8)66-54(76)58(60-9)16-17-58/h10-13,22-23,31-32,39-42,47-48,69-70H,14-21,24-29H2,1-8H3,(H,61,71)(H,62,72)(H,65,75)(H,66,76)/t39-,40-,41+,42+,47-,48-/m1/s1
• InChIKey: UCNJABFCNHJYSA-OEANBFCYSA-N
• XLogP: 5.00
• TPSA: 279.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 161054197) is (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-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-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is [C-]#[N+]C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2OCCOCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)C(C)(C)C)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UCNJABFCNHJYSA-OEANBFCYSA-N. The full InChI is InChI=1S/C58H72N10O11S2/c1-33-45(80-31-63-33)35-10-12-37(26-61-49(71)41-24-39(69)28-67(41)51(73)47(55(3,4)5)65-53(75)57(30-59)14-15-57)43(22-35)78-20-18-77-19-21-79-44-23-36(46-34(2)64-32-81-46)11-13-38(44)27-62-50(72)42-25-40(70)29-68(42)52(74)48(56(6,7)8)66-54(76)58(60-9)16-17-58/h10-13,22-23,31-32,39-42,47-48,69-70H,14-21,24-29H2,1-8H3,(H,61,71)(H,62,72)(H,65,75)(H,66,76)/t39-,40-,41+,42+,47-,48-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1149.41 g/mol, XLogP of 5.00, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161054197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).