(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H62N8O8S2 — CID 146420418

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 146420418) has the molecular formula C52H62N8O8S2 and a molecular weight of 991.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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: 146420418
• Molecular Formula: C52H62N8O8S2
• Molecular Weight: 991.25 g/mol
• Exact Mass: 990.41
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC2CCN(c3ccc(-c4nc5ccc(-c6cccnc6)cc5s4)cn3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H62N8O8S2/c1-33(35-8-10-36(11-9-35)47-34(2)55-32-69-47)56-49(63)43-26-40(61)29-60(43)51(64)48(52(3,4)5)58-46(62)31-67-22-21-65-19-20-66-23-24-68-41-16-18-59(30-41)45-15-13-39(28-54-45)50-57-42-14-12-37(25-44(42)70-50)38-7-6-17-53-27-38/h6-15,17,25,27-28,32-33,40-41,43,48,61H,16,18-24,26,29-31H2,1-5H3,(H,56,63)(H,58,62)/t33-,40+,41?,43-,48+/m0/s1
• InChIKey: CCOWNMVSAJRALC-BSCDHQAOSA-N
• XLogP: 6.87
• TPSA: 190.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.25
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146420418) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC2CCN(c3ccc(-c4nc5ccc(-c6cccnc6)cc5s4)cn3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 CCOWNMVSAJRALC-BSCDHQAOSA-N. The full InChI is InChI=1S/C52H62N8O8S2/c1-33(35-8-10-36(11-9-35)47-34(2)55-32-69-47)56-49(63)43-26-40(61)29-60(43)51(64)48(52(3,4)5)58-46(62)31-67-22-21-65-19-20-66-23-24-68-41-16-18-59(30-41)45-15-13-39(28-54-45)50-57-42-14-12-37(25-44(42)70-50)38-7-6-17-53-27-38/h6-15,17,25,27-28,32-33,40-41,43,48,61H,16,18-24,26,29-31H2,1-5H3,(H,56,63)(H,58,62)/t33-,40+,41?,43-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 991.25 g/mol, XLogP of 6.87, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[1-[5-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyethoxy]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 146420418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).