(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H63N7O8S — CID 156852676

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156852676) has the molecular formula C51H63N7O8S and a molecular weight of 934.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156852676
• Molecular Formula: C51H63N7O8S
• Molecular Weight: 934.17 g/mol
• Exact Mass: 933.45
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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)CCOCCOCCOCCOCCNc2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H63N7O8S/c1-36-46(67-35-56-36)39-15-13-38(14-16-39)31-55-49(61)44-30-43(59)34-58(44)50(62)47(51(2,3)4)57-45(60)18-21-63-23-25-65-27-28-66-26-24-64-22-20-53-48-40(17-12-37-9-6-5-7-10-37)29-42(33-54-48)41-11-8-19-52-32-41/h5-17,19,29,32-33,35,43-44,47,59H,18,20-28,30-31,34H2,1-4H3,(H,53,54)(H,55,61)(H,57,60)/b17-12+/t43-,44+,47-/m1/s1
• InChIKey: HYSXYLXYUXTJER-VZIHGBSTSA-N
• XLogP: 6.42
• TPSA: 186.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.17
LogP ≤ 5	6.42
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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156852676) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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)CCOCCOCCOCCOCCNc2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HYSXYLXYUXTJER-VZIHGBSTSA-N. The full InChI is InChI=1S/C51H63N7O8S/c1-36-46(67-35-56-36)39-15-13-38(14-16-39)31-55-49(61)44-30-43(59)34-58(44)50(62)47(51(2,3)4)57-45(60)18-21-63-23-25-65-27-28-66-26-24-64-22-20-53-48-40(17-12-37-9-6-5-7-10-37)29-42(33-54-48)41-11-8-19-52-32-41/h5-17,19,29,32-33,35,43-44,47,59H,18,20-28,30-31,34H2,1-4H3,(H,53,54)(H,55,61)(H,57,60)/b17-12+/t43-,44+,47-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 934.17 g/mol, XLogP of 6.42, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156852676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).