(2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H65N11O5S — CID 156557870

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156557870) has the molecular formula C54H65N11O5S and a molecular weight of 980.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156557870
• Molecular Formula: C54H65N11O5S
• Molecular Weight: 980.25 g/mol
• Exact Mass: 979.49
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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)C2CCC(N3CCC(c4ccnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C)n4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H65N11O5S/c1-31-47(71-30-57-31)35-12-10-33(11-13-35)28-56-51(69)44-26-38(66)29-65(44)52(70)48(54(3,4)5)60-50(68)36-14-16-37(17-15-36)63-23-19-34(20-24-63)41-18-22-55-53(59-41)64-25-21-42-46(32(64)2)40-27-43(61-62-49(40)58-42)39-8-6-7-9-45(39)67/h6-13,18,22,27,30,32,34,36-38,44,48,66-67H,14-17,19-21,23-26,28-29H2,1-5H3,(H,56,69)(H,58,62)(H,60,68)/t32-,36?,37?,38-,44+,48-/m1/s1
• InChIKey: BXEPGFWCRJSDEX-RIPYRGOXSA-N
• XLogP: 7.22
• TPSA: 205.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.25
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-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156557870) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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)C2CCC(N3CCC(c4ccnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C)n4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BXEPGFWCRJSDEX-RIPYRGOXSA-N. The full InChI is InChI=1S/C54H65N11O5S/c1-31-47(71-30-57-31)35-12-10-33(11-13-35)28-56-51(69)44-26-38(66)29-65(44)52(70)48(54(3,4)5)60-50(68)36-14-16-37(17-15-36)63-23-19-34(20-24-63)41-18-22-55-53(59-41)64-25-21-42-46(32(64)2)40-27-43(61-62-49(40)58-42)39-8-6-7-9-45(39)67/h6-13,18,22,27,30,32,34,36-38,44,48,66-67H,14-17,19-21,23-26,28-29H2,1-5H3,(H,56,69)(H,58,62)(H,60,68)/t32-,36?,37?,38-,44+,48-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]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-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 980.25 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-[(2S)-2-[[4-[4-[2-[(3R)-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]cyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156557870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).