(2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

C37H47N5O7S — CID 167039791

About (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167039791) has the molecular formula C37H47N5O7S and a molecular weight of 705.88 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167039791
• Molecular Formula: C37H47N5O7S
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.32
• IUPAC Name: (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)c(OCC(=O)NCCNC(=O)COc2ccc3c(c2)CCC3)c1
• InChI: InChI=1S/C37H47N5O7S/c1-23-35(50-22-41-23)26-8-9-27(18-40-36(47)30-16-28(43)19-42(30)34(46)17-37(2,3)4)31(15-26)49-21-33(45)39-13-12-38-32(44)20-48-29-11-10-24-6-5-7-25(24)14-29/h8-11,14-15,22,28,30,43H,5-7,12-13,16-21H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)/t28-,30+/m1/s1
• InChIKey: WGJJYPWLUMHLSR-DGPALRBDSA-N
• XLogP: 3.31
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (CID 167039791) is (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)c(OCC(=O)NCCNC(=O)COc2ccc3c(c2)CCC3)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is WGJJYPWLUMHLSR-DGPALRBDSA-N. The full InChI is InChI=1S/C37H47N5O7S/c1-23-35(50-22-41-23)26-8-9-27(18-40-36(47)30-16-28(43)19-42(30)34(46)17-37(2,3)4)31(15-26)49-21-33(45)39-13-12-38-32(44)20-48-29-11-10-24-6-5-7-25(24)14-29/h8-11,14-15,22,28,30,43H,5-7,12-13,16-21H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)/t28-,30+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 705.88 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]ethylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167039791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).