(2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H65N11O5S — CID 156539232

About (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156539232) has the molecular formula C55H65N11O5S and a molecular weight of 992.26 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-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-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156539232
• Molecular Formula: C55H65N11O5S
• Molecular Weight: 992.26 g/mol
• Exact Mass: 991.49
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-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(NC(=O)C2CC3(C2)CC(N2CCC(c4ccnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5C)n4)CC2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C55H65N11O5S/c1-31-47(72-30-58-31)35-12-10-33(11-13-35)28-57-51(70)44-22-38(67)29-66(44)52(71)48(54(3,4)5)61-50(69)36-24-55(25-36)26-37(27-55)64-19-15-34(16-20-64)41-14-18-56-53(60-41)65-21-17-42-46(32(65)2)40-23-43(62-63-49(40)59-42)39-8-6-7-9-45(39)68/h6-14,18,23,30,32,34,36-38,44,48,67-68H,15-17,19-22,24-29H2,1-5H3,(H,57,70)(H,59,63)(H,61,69)/t32-,36?,37?,38+,44-,48?,55?/m0/s1
• InChIKey: JBKFLOJIJJDGOW-XGBQXCBASA-N
• XLogP: 7.22
• TPSA: 205.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.26
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-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-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156539232) is (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-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-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-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-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-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(NC(=O)C2CC3(C2)CC(N2CCC(c4ccnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5C)n4)CC2)C3)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JBKFLOJIJJDGOW-XGBQXCBASA-N. The full InChI is InChI=1S/C55H65N11O5S/c1-31-47(72-30-58-31)35-12-10-33(11-13-35)28-57-51(70)44-22-38(67)29-66(44)52(71)48(54(3,4)5)61-50(69)36-24-55(25-36)26-37(27-55)64-19-15-34(16-20-64)41-14-18-56-53(60-41)65-21-17-42-46(32(65)2)40-23-43(62-63-49(40)59-42)39-8-6-7-9-45(39)68/h6-14,18,23,30,32,34,36-38,44,48,67-68H,15-17,19-22,24-29H2,1-5H3,(H,57,70)(H,59,63)(H,61,69)/t32-,36?,37?,38+,44-,48?,55?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 992.26 g/mol, XLogP of 7.22, 11 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-[2-[[2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-4-yl]piperidin-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156539232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).