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

C46H55N7O7S — CID 134564445

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

1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134564445) has the molecular formula C46H55N7O7S and a molecular weight of 850.05 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134564445
• Molecular Formula: C46H55N7O7S
• Molecular Weight: 850.05 g/mol
• Exact Mass: 849.39
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C[C@@H](NC(=O)COCCOCCOCCOc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H55N7O7S/c1-30-44(61-29-50-30)32-7-5-31(6-8-32)23-49-45(56)40-22-35(54)26-53(40)27-41(46(2,3)4)52-42(55)28-59-18-17-57-15-16-58-19-20-60-43-12-10-34(24-48-43)33-9-11-36-37-25-47-14-13-38(37)51-39(36)21-33/h5-14,21,24-25,29,35,40-41,51,54H,15-20,22-23,26-28H2,1-4H3,(H,49,56)(H,52,55)/t35?,40?,41-/m1/s1
• InChIKey: OODOKGGPUURMBZ-MHKWGNLDSA-N
• XLogP: 5.92
• TPSA: 173.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.05
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134564445) is 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C[C@@H](NC(=O)COCCOCCOCCOc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C(C)(C)C)cc1.

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

The InChIKey is OODOKGGPUURMBZ-MHKWGNLDSA-N. The full InChI is InChI=1S/C46H55N7O7S/c1-30-44(61-29-50-30)32-7-5-31(6-8-32)23-49-45(56)40-22-35(54)26-53(40)27-41(46(2,3)4)52-42(55)28-59-18-17-57-15-16-58-19-20-60-43-12-10-34(24-48-43)33-9-11-36-37-25-47-14-13-38(37)51-39(36)21-33/h5-14,21,24-25,29,35,40-41,51,54H,15-20,22-23,26-28H2,1-4H3,(H,49,56)(H,52,55)/t35?,40?,41-/m1/s1.

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

1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 850.05 g/mol, XLogP of 5.92, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134564445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).