(6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid

C44H50N8O8S — CID 167081134

About (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid

(6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid (PubChem CID 167081134) has the molecular formula C44H50N8O8S and a molecular weight of 851.00 g/mol. Its IUPAC name is (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid
• PubChem CID: 167081134
• Molecular Formula: C44H50N8O8S
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.35
• IUPAC Name: (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN[C@@]3(C(=O)O)CCC4Nc5nnc(-c6ccccc6O)cc5C4C3)no2)C(C)C)cc1
• InChI: InChI=1S/C44H50N8O8S/c1-23(2)38(42(56)52-21-28(53)17-34(52)41(55)47-24(3)26-9-11-27(12-10-26)39-25(4)45-22-61-39)36-19-37(51-60-36)59-16-15-46-44(43(57)58)14-13-32-31(20-44)30-18-33(49-50-40(30)48-32)29-7-5-6-8-35(29)54/h5-12,18-19,22-24,28,31-32,34,38,46,53-54H,13-17,20-21H2,1-4H3,(H,47,55)(H,48,50)(H,57,58)/t24-,28+,31?,32?,34-,38?,44-/m0/s1
• InChIKey: PHECINJOQKUMHI-NJYCRHGISA-N
• XLogP: 5.40
• TPSA: 225.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid?

The IUPAC name of (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid (CID 167081134) is (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid.

What is the SMILES notation for (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid?

The canonical SMILES for (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCN[C@@]3(C(=O)O)CCC4Nc5nnc(-c6ccccc6O)cc5C4C3)no2)C(C)C)cc1.

What is the InChIKey of (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid?

The InChIKey is PHECINJOQKUMHI-NJYCRHGISA-N. The full InChI is InChI=1S/C44H50N8O8S/c1-23(2)38(42(56)52-21-28(53)17-34(52)41(55)47-24(3)26-9-11-27(12-10-26)39-25(4)45-22-61-39)36-19-37(51-60-36)59-16-15-46-44(43(57)58)14-13-32-31(20-44)30-18-33(49-50-40(30)48-32)29-7-5-6-8-35(29)54/h5-12,18-19,22-24,28,31-32,34,38,46,53-54H,13-17,20-21H2,1-4H3,(H,47,55)(H,48,50)(H,57,58)/t24-,28+,31?,32?,34-,38?,44-/m0/s1.

What are the key properties of (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid?

(6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid has a molecular weight of 851.00 g/mol, XLogP of 5.40, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[2-[[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethylamino]-3-(2-hydroxyphenyl)-4b,5,7,8,8a,9-hexahydropyridazino[3,4-b]indole-6-carboxylic acid is sourced from PubChem (CID 167081134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).