3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid

C51H58N6O9S — CID 155406926

About 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid

3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid (PubChem CID 155406926) has the molecular formula C51H58N6O9S and a molecular weight of 931.12 g/mol. Its IUPAC name is 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid
• PubChem CID: 155406926
• Molecular Formula: C51H58N6O9S
• Molecular Weight: 931.12 g/mol
• Exact Mass: 930.40
• IUPAC Name: 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid
• SMILES: C/C(=C\C(=O)Nc1cccc(C(=O)O)c1)c1ccc2cc(OCC(=O)NCCCCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ccc2c1
• InChI: InChI=1S/C51H58N6O9S/c1-31(22-44(60)55-39-11-9-10-38(24-39)50(64)65)35-17-18-37-25-41(20-19-36(37)23-35)66-29-45(61)52-21-8-6-7-12-43(59)56-47(51(3,4)5)49(63)57-28-40(58)26-42(57)48(62)53-27-33-13-15-34(16-14-33)46-32(2)54-30-67-46/h9-11,13-20,22-25,30,40,42,47,58H,6-8,12,21,26-29H2,1-5H3,(H,52,61)(H,53,62)(H,55,60)(H,56,59)(H,64,65)/b31-22+/t40-,42+,47+/m1/s1
• InChIKey: UTNUONQKIFDZHJ-MNTYWZPJSA-N
• XLogP: 6.88
• TPSA: 216.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.12
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid?

The IUPAC name of 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid (CID 155406926) is 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid?

The canonical SMILES for 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid is C/C(=C\C(=O)Nc1cccc(C(=O)O)c1)c1ccc2cc(OCC(=O)NCCCCCC(=O)N[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ccc2c1.

What is the InChIKey of 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid?

The InChIKey is UTNUONQKIFDZHJ-MNTYWZPJSA-N. The full InChI is InChI=1S/C51H58N6O9S/c1-31(22-44(60)55-39-11-9-10-38(24-39)50(64)65)35-17-18-37-25-41(20-19-36(37)23-35)66-29-45(61)52-21-8-6-7-12-43(59)56-47(51(3,4)5)49(63)57-28-40(58)26-42(57)48(62)53-27-33-13-15-34(16-14-33)46-32(2)54-30-67-46/h9-11,13-20,22-25,30,40,42,47,58H,6-8,12,21,26-29H2,1-5H3,(H,52,61)(H,53,62)(H,55,60)(H,56,59)(H,64,65)/b31-22+/t40-,42+,47+/m1/s1.

What are the key properties of 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid?

3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid has a molecular weight of 931.12 g/mol, XLogP of 6.88, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-3-[6-[2-[[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]but-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 155406926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).