(2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide

C40H49N5O8S — CID 169122547

About (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide

(2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide (PubChem CID 169122547) has the molecular formula C40H49N5O8S and a molecular weight of 759.93 g/mol. Its IUPAC name is (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
• PubChem CID: 169122547
• Molecular Formula: C40H49N5O8S
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.33
• IUPAC Name: (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide
• SMILES: COc1cccc(C(=O)N[C@H](C(=O)N2C[C@H](OC(C)C)C[C@H]2C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2nc(-c3ccccc3)cs2)C(C)(C)C)c1
• InChI: InChI=1S/C40H49N5O8S/c1-23(2)53-28-20-31(45(21-28)39(51)34(40(3,4)5)44-36(49)25-14-10-16-27(18-25)52-6)37(50)42-29(19-26-15-11-17-41-35(26)48)32(46)33(47)38-43-30(22-54-38)24-12-8-7-9-13-24/h7-10,12-14,16,18,22-23,26,28-29,31,34H,11,15,17,19-21H2,1-6H3,(H,41,48)(H,42,50)(H,44,49)/t26?,28-,29?,31+,34-/m1/s1
• InChIKey: AYLKNLDWKJTSKZ-CSPSIAGXSA-N
• XLogP: 4.21
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide (CID 169122547) is (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide is COc1cccc(C(=O)N[C@H](C(=O)N2C[C@H](OC(C)C)C[C@H]2C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2nc(-c3ccccc3)cs2)C(C)(C)C)c1.

What is the InChIKey of (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The InChIKey is AYLKNLDWKJTSKZ-CSPSIAGXSA-N. The full InChI is InChI=1S/C40H49N5O8S/c1-23(2)53-28-20-31(45(21-28)39(51)34(40(3,4)5)44-36(49)25-14-10-16-27(18-25)52-6)37(50)42-29(19-26-15-11-17-41-35(26)48)32(46)33(47)38-43-30(22-54-38)24-12-8-7-9-13-24/h7-10,12-14,16,18,22-23,26,28-29,31,34H,11,15,17,19-21H2,1-6H3,(H,41,48)(H,42,50)(H,44,49)/t26?,28-,29?,31+,34-/m1/s1.

What are the key properties of (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

(2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide has a molecular weight of 759.93 g/mol, XLogP of 4.21, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]-1-[(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-propan-2-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169122547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).