(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H56N10O6S — CID 156557862

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156557862) has the molecular formula C50H56N10O6S and a molecular weight of 925.13 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156557862
• Molecular Formula: C50H56N10O6S
• Molecular Weight: 925.13 g/mol
• Exact Mass: 924.41
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(c3cnc(N4CCc5c(c(=O)[nH]c6nnc(-c7ccccc7O)cc56)C4)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H56N10O6S/c1-27(29-10-14-31(15-11-29)42-28(2)53-26-67-42)54-47(65)40-20-34(61)24-60(40)48(66)43(50(3,4)5)55-45(63)32-16-12-30(13-17-32)33-22-51-49(52-23-33)59-19-18-35-37-21-39(36-8-6-7-9-41(36)62)57-58-44(37)56-46(64)38(35)25-59/h6-11,14-15,21-23,26-27,30,32,34,40,43,61-62H,12-13,16-20,24-25H2,1-5H3,(H,54,65)(H,55,63)(H,56,58,64)/t27-,30?,32?,34+,40-,43+/m0/s1
• InChIKey: LUZFRXKJJHBXDT-WFCNZXLGSA-N
• XLogP: 6.12
• TPSA: 219.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.13
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156557862) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(c3cnc(N4CCc5c(c(=O)[nH]c6nnc(-c7ccccc7O)cc56)C4)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LUZFRXKJJHBXDT-WFCNZXLGSA-N. The full InChI is InChI=1S/C50H56N10O6S/c1-27(29-10-14-31(15-11-29)42-28(2)53-26-67-42)54-47(65)40-20-34(61)24-60(40)48(66)43(50(3,4)5)55-45(63)32-16-12-30(13-17-32)33-22-51-49(52-23-33)59-19-18-35-37-21-39(36-8-6-7-9-41(36)62)57-58-44(37)56-46(64)38(35)25-59/h6-11,14-15,21-23,26-27,30,32,34,40,43,61-62H,12-13,16-20,24-25H2,1-5H3,(H,54,65)(H,55,63)(H,56,58,64)/t27-,30?,32?,34+,40-,43+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 925.13 g/mol, XLogP of 6.12, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[2-[2-(2-hydroxyphenyl)-6-oxo-5,7,9,10-tetrahydropyridazino[4,3-f][2,7]naphthyridin-8-yl]pyrimidin-5-yl]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156557862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).