(2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide

C91H119F3IN15O12S2 — CID 163841529

About (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163841529) has the molecular formula C91H119F3IN15O12S2 and a molecular weight of 1863.08 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163841529
• Molecular Formula: C91H119F3IN15O12S2
• Molecular Weight: 1863.08 g/mol
• Exact Mass: 1861.76
• IUPAC Name: (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H66F3IN8O7S.C37H53N7O5S/c1-33-47(74-32-61-33)35-17-15-34(16-18-35)42(63-50(70)43-28-37(67)30-66(43)51(71)48(53(2,3)4)64-52(72)54(31-59)23-24-54)29-44(68)60-25-13-11-9-7-5-6-8-10-12-14-26-73-65-49(69)38-20-21-39(55)45(57)46(38)62-41-22-19-36(58)27-40(41)56;1-24-31(50-23-41-24)26-13-11-25(12-14-26)28(20-30(46)40-18-10-8-6-5-7-9-17-38)42-33(47)29-19-27(45)21-44(29)34(48)32(36(2,3)4)43-35(49)37(22-39)15-16-37/h15-22,27,32,37,42-43,48,62,67H,5-14,23-26,28-30H2,1-4H3,(H,60,68)(H,63,70)(H,64,72)(H,65,69);11-14,23,27-29,32,45H,5-10,15-21,38H2,1-4H3,(H,40,46)(H,42,47)(H,43,49)/t37-,42+,43+,48-;27-,28+,29+,32-/m11/s1
• InChIKey: OMKUKELZODOWFU-CIGDLORVSA-N
• XLogP: 13.48
• TPSA: 405.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.08
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163841529) is (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OMKUKELZODOWFU-CIGDLORVSA-N. The full InChI is InChI=1S/C54H66F3IN8O7S.C37H53N7O5S/c1-33-47(74-32-61-33)35-17-15-34(16-18-35)42(63-50(70)43-28-37(67)30-66(43)51(71)48(53(2,3)4)64-52(72)54(31-59)23-24-54)29-44(68)60-25-13-11-9-7-5-6-8-10-12-14-26-73-65-49(69)38-20-21-39(55)45(57)46(38)62-41-22-19-36(58)27-40(41)56;1-24-31(50-23-41-24)26-13-11-25(12-14-26)28(20-30(46)40-18-10-8-6-5-7-9-17-38)42-33(47)29-19-27(45)21-44(29)34(48)32(36(2,3)4)43-35(49)37(22-39)15-16-37/h15-22,27,32,37,42-43,48,62,67H,5-14,23-26,28-30H2,1-4H3,(H,60,68)(H,63,70)(H,64,72)(H,65,69);11-14,23,27-29,32,45H,5-10,15-21,38H2,1-4H3,(H,40,46)(H,42,47)(H,43,49)/t37-,42+,43+,48-;27-,28+,29+,32-/m11/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1863.08 g/mol, XLogP of 13.48, 43 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-(8-aminooctylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).