(4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C49H60F3N9O8S2 — CID 172547184

About (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 172547184) has the molecular formula C49H60F3N9O8S2 and a molecular weight of 1024.20 g/mol. Its IUPAC name is (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 172547184
• Molecular Formula: C49H60F3N9O8S2
• Molecular Weight: 1024.20 g/mol
• Exact Mass: 1023.40
• IUPAC Name: (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1cnsc1-c1ccc(C(CC(=O)NCCN2CCN(C(=O)COc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)CC2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H60F3N9O8S2/c1-29-25-54-71-42(29)31-7-5-30(6-8-31)35(55-44(65)37-23-32(62)26-61(37)45(66)43(48(2,3)4)57-46(67)49(52)11-12-49)24-38(63)53-13-14-58-15-17-59(18-16-58)39(64)27-69-41-33(9-10-34(50)40(41)51)36-28-70-47(56-36)60-19-21-68-22-20-60/h5-10,25,28,32,35,37,43,62H,11-24,26-27H2,1-4H3,(H,53,63)(H,55,65)(H,57,67)/t32-,35?,37?,43-/m1/s1
• InChIKey: BUXFIYXYSSEUCZ-UARCEBHFSA-N
• XLogP: 4.24
• TPSA: 198.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.20
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 172547184) is (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1cnsc1-c1ccc(C(CC(=O)NCCN2CCN(C(=O)COc3c(-c4csc(N5CCOCC5)n4)ccc(F)c3F)CC2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is BUXFIYXYSSEUCZ-UARCEBHFSA-N. The full InChI is InChI=1S/C49H60F3N9O8S2/c1-29-25-54-71-42(29)31-7-5-30(6-8-31)35(55-44(65)37-23-32(62)26-61(37)45(66)43(48(2,3)4)57-46(67)49(52)11-12-49)24-38(63)53-13-14-58-15-17-59(18-16-58)39(64)27-69-41-33(9-10-34(50)40(41)51)36-28-70-47(56-36)60-19-21-68-22-20-60/h5-10,25,28,32,35,37,43,62H,11-24,26-27H2,1-4H3,(H,53,63)(H,55,65)(H,57,67)/t32-,35?,37?,43-/m1/s1.

What are the key properties of (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1024.20 g/mol, XLogP of 4.24, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-[2-[4-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]piperazin-1-yl]ethylamino]-1-[4-(4-methyl-1,2-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 172547184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).