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

C47H60N8O10S — CID 155074493

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155074493) has the molecular formula C47H60N8O10S and a molecular weight of 929.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155074493
• Molecular Formula: C47H60N8O10S
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.42
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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)COCCOCCOCCOc2ccc(COc3ccc4oc(N5CCNCC5)nc4c3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C47H60N8O10S/c1-31-42(66-30-51-31)33-7-5-32(6-8-33)25-50-44(58)39-23-35(56)27-55(39)45(59)43(47(2,3)4)53-41(57)29-62-20-19-60-17-18-61-21-22-63-37-10-9-34(49-26-37)28-64-36-11-12-40-38(24-36)52-46(65-40)54-15-13-48-14-16-54/h5-12,24,26,30,35,39,43,48,56H,13-23,25,27-29H2,1-4H3,(H,50,58)(H,53,57)/t35-,39+,43-/m1/s1
• InChIKey: SBFVMMNAFPXIRF-XBPZXCMESA-N
• XLogP: 3.88
• TPSA: 211.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155074493) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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)COCCOCCOCCOc2ccc(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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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 SBFVMMNAFPXIRF-XBPZXCMESA-N. The full InChI is InChI=1S/C47H60N8O10S/c1-31-42(66-30-51-31)33-7-5-32(6-8-33)25-50-44(58)39-23-35(56)27-55(39)45(59)43(47(2,3)4)53-41(57)29-62-20-19-60-17-18-61-21-22-63-37-10-9-34(49-26-37)28-64-36-11-12-40-38(24-36)52-46(65-40)54-15-13-48-14-16-54/h5-12,24,26,30,35,39,43,48,56H,13-23,25,27-29H2,1-4H3,(H,50,58)(H,53,57)/t35-,39+,43-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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 929.11 g/mol, XLogP of 3.88, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[6-[(2-piperazin-1-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]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 155074493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).