(4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H58F3N7O9S — CID 165371169

About (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 165371169) has the molecular formula C50H58F3N7O9S and a molecular weight of 990.11 g/mol. Its IUPAC name is (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165371169
• Molecular Formula: C50H58F3N7O9S
• Molecular Weight: 990.11 g/mol
• Exact Mass: 989.40
• IUPAC Name: (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1
• InChI: InChI=1S/C50H58F3N7O9S/c1-30(32-6-8-33(9-7-32)44-31(2)56-29-70-44)57-46(63)42-24-36(61)27-60(42)48(64)45(49(3,4)5)59-43(62)28-68-19-18-66-15-14-65-16-17-67-20-21-69-47-39(50(51,52)53)22-35(25-55-47)34-10-11-37-38-26-54-13-12-40(38)58-41(37)23-34/h6-13,22-23,25-26,29-30,36,42,45,58,61H,14-21,24,27-28H2,1-5H3,(H,57,63)(H,59,62)/t30-,36+,42?,45+/m0/s1
• InChIKey: XTNPWCQVYXFDQZ-ULSAKRQJSA-N
• XLogP: 7.04
• TPSA: 199.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.11
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 165371169) is (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C(C)(C)C)cc1.

What is the InChIKey of (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is XTNPWCQVYXFDQZ-ULSAKRQJSA-N. The full InChI is InChI=1S/C50H58F3N7O9S/c1-30(32-6-8-33(9-7-32)44-31(2)56-29-70-44)57-46(63)42-24-36(61)27-60(42)48(64)45(49(3,4)5)59-43(62)28-68-19-18-66-15-14-65-16-17-67-20-21-69-47-39(50(51,52)53)22-35(25-55-47)34-10-11-37-38-26-54-13-12-40(38)58-41(37)23-34/h6-13,22-23,25-26,29-30,36,42,45,58,61H,14-21,24,27-28H2,1-5H3,(H,57,63)(H,59,62)/t30-,36+,42?,45+/m0/s1.

What are the key properties of (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 990.11 g/mol, XLogP of 7.04, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165371169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).