(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H73N11O7S — CID 168786047

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168786047) has the molecular formula C56H73N11O7S and a molecular weight of 1044.34 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168786047
• Molecular Formula: C56H73N11O7S
• Molecular Weight: 1044.34 g/mol
• Exact Mass: 1043.54
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCC4(CC2)CN(C(=O)N2CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C2)CCO4)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C56H73N11O7S/c1-35-47(75-34-59-35)37-11-9-36(10-12-37)29-58-51(71)45-25-41(68)32-67(45)52(72)48(54(2,3)4)60-50(70)38-13-15-55(16-14-38)27-39(28-55)63-19-17-56(18-20-63)33-65(23-24-74-56)53(73)64-21-22-66-40(31-64)30-57-49-44(66)26-43(61-62-49)42-7-5-6-8-46(42)69/h5-12,26,34,38-41,45,48,68-69H,13-25,27-33H2,1-4H3,(H,57,62)(H,58,71)(H,60,70)/t38?,39?,40-,41+,45-,48+,55?/m0/s1
• InChIKey: IGRBSCWHZLPLMJ-PPZNDOGCSA-N
• XLogP: 5.63
• TPSA: 208.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.34
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168786047) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC3(CC2)CC(N2CCC4(CC2)CN(C(=O)N2CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C2)CCO4)C3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IGRBSCWHZLPLMJ-PPZNDOGCSA-N. The full InChI is InChI=1S/C56H73N11O7S/c1-35-47(75-34-59-35)37-11-9-36(10-12-37)29-58-51(71)45-25-41(68)32-67(45)52(72)48(54(2,3)4)60-50(70)38-13-15-55(16-14-38)27-39(28-55)63-19-17-56(18-20-63)33-65(23-24-74-56)53(73)64-21-22-66-40(31-64)30-57-49-44(66)26-43(61-62-49)42-7-5-6-8-46(42)69/h5-12,26,34,38-41,45,48,68-69H,13-25,27-33H2,1-4H3,(H,57,62)(H,58,71)(H,60,70)/t38?,39?,40-,41+,45-,48+,55?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1044.34 g/mol, XLogP of 5.63, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168786047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).