(2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H71F3N8O6S — CID 138693275

About (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138693275) has the molecular formula C57H71F3N8O6S and a molecular weight of 1053.31 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138693275
• Molecular Formula: C57H71F3N8O6S
• Molecular Weight: 1053.31 g/mol
• Exact Mass: 1052.52
• IUPAC Name: (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COC2CCN(CCCNC(=O)/C=C/c3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H71F3N8O6S/c1-34-25-42-41-11-8-9-12-45(41)64-50(42)51(68(34)32-57(6,7)60)49-43(58)26-37(27-44(49)59)15-18-47(70)61-21-10-22-66-23-19-40(20-24-66)74-31-48(71)65-53(56(3,4)5)55(73)67-30-39(69)28-46(67)54(72)62-29-36-13-16-38(17-14-36)52-35(2)63-33-75-52/h8-9,11-18,26-27,33-34,39-40,46,51,53,64,69H,10,19-25,28-32H2,1-7H3,(H,61,70)(H,62,72)(H,65,71)/b18-15+/t34-,39-,46+,51-,53?/m1/s1
• InChIKey: CDIXUXUCIVUHKD-AVDPSYPNSA-N
• XLogP: 7.77
• TPSA: 172.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.31
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138693275) is (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COC2CCN(CCCNC(=O)/C=C/c3cc(F)c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C)N4CC(C)(C)F)c(F)c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CDIXUXUCIVUHKD-AVDPSYPNSA-N. The full InChI is InChI=1S/C57H71F3N8O6S/c1-34-25-42-41-11-8-9-12-45(41)64-50(42)51(68(34)32-57(6,7)60)49-43(58)26-37(27-44(49)59)15-18-47(70)61-21-10-22-66-23-19-40(20-24-66)74-31-48(71)65-53(56(3,4)5)55(73)67-30-39(69)28-46(67)54(72)62-29-36-13-16-38(17-14-36)52-35(2)63-33-75-52/h8-9,11-18,26-27,33-34,39-40,46,51,53,64,69H,10,19-25,28-32H2,1-7H3,(H,61,70)(H,62,72)(H,65,71)/b18-15+/t34-,39-,46+,51-,53?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1053.31 g/mol, XLogP of 7.77, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[1-[3-[[(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoyl]amino]propyl]piperidin-4-yl]oxyacetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138693275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).