(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H64N8O11S — CID 155091462

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155091462) has the molecular formula C49H64N8O11S and a molecular weight of 973.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155091462
• Molecular Formula: C49H64N8O11S
• Molecular Weight: 973.16 g/mol
• Exact Mass: 972.44
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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@@H](NC(=O)COCCOCCOCCOCCOc2ccc(COc3ccc4oc(N5CCNCC5)nc4c3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H64N8O11S/c1-33-44(69-32-53-33)35-7-5-34(6-8-35)27-52-46(60)41-25-37(58)29-57(41)47(61)45(49(2,3)4)55-43(59)31-65-22-21-63-18-17-62-19-20-64-23-24-66-39-10-9-36(51-28-39)30-67-38-11-12-42-40(26-38)54-48(68-42)56-15-13-50-14-16-56/h5-12,26,28,32,37,41,45,50,58H,13-25,27,29-31H2,1-4H3,(H,52,60)(H,55,59)/t37-,41+,45-/m1/s1
• InChIKey: FNMRWVGMYUCQND-KDQYFBNJSA-N
• XLogP: 3.90
• TPSA: 221.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.16
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155091462) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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@@H](NC(=O)COCCOCCOCCOCCOc2ccc(COc3ccc4oc(N5CCNCC5)nc4c3)nc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FNMRWVGMYUCQND-KDQYFBNJSA-N. The full InChI is InChI=1S/C49H64N8O11S/c1-33-44(69-32-53-33)35-7-5-34(6-8-35)27-52-46(60)41-25-37(58)29-57(41)47(61)45(49(2,3)4)55-43(59)31-65-22-21-63-18-17-62-19-20-64-23-24-66-39-10-9-36(51-28-39)30-67-38-11-12-42-40(26-38)54-48(68-42)56-15-13-50-14-16-56/h5-12,26,28,32,37,41,45,50,58H,13-25,27,29-31H2,1-4H3,(H,52,60)(H,55,59)/t37-,41+,45-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 973.16 g/mol, XLogP of 3.90, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155091462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).