(2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H53N9O6S — CID 174175173

About (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174175173) has the molecular formula C47H53N9O6S and a molecular weight of 872.07 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174175173
• Molecular Formula: C47H53N9O6S
• Molecular Weight: 872.07 g/mol
• Exact Mass: 871.38
• IUPAC Name: (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C3CCN(C(=O)[C@@]4(N)CCc5[nH]c6nnc(-c7ccccc7O)cc6c5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C47H53N9O6S/c1-25(2)41(45(60)56-23-31(57)19-38(56)44(59)50-26(3)28-9-11-30(12-10-28)42-27(4)49-24-63-42)40-21-36(54-62-40)29-14-17-55(18-15-29)46(61)47(48)16-13-35-34(22-47)33-20-37(52-53-43(33)51-35)32-7-5-6-8-39(32)58/h5-12,20-21,24-26,29,31,38,41,57-58H,13-19,22-23,48H2,1-4H3,(H,50,59)(H,51,53)/t26?,31-,38+,41?,47-/m1/s1
• InChIKey: AYFRBIOGBSAOQG-OHRCQPIASA-N
• XLogP: 5.92
• TPSA: 216.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.07
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174175173) is (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C3CCN(C(=O)[C@@]4(N)CCc5[nH]c6nnc(-c7ccccc7O)cc6c5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is AYFRBIOGBSAOQG-OHRCQPIASA-N. The full InChI is InChI=1S/C47H53N9O6S/c1-25(2)41(45(60)56-23-31(57)19-38(56)44(59)50-26(3)28-9-11-30(12-10-28)42-27(4)49-24-63-42)40-21-36(54-62-40)29-14-17-55(18-15-29)46(61)47(48)16-13-35-34(22-47)33-20-37(52-53-43(33)51-35)32-7-5-6-8-39(32)58/h5-12,20-21,24-26,29,31,38,41,57-58H,13-19,22-23,48H2,1-4H3,(H,50,59)(H,51,53)/t26?,31-,38+,41?,47-/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 872.07 g/mol, XLogP of 5.92, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[1-[(6R)-6-amino-3-(2-hydroxyphenyl)-5,7,8,9-tetrahydropyridazino[3,4-b]indole-6-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174175173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).