(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C45H60N10O6 — CID 166458710

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 166458710) has the molecular formula C45H60N10O6 and a molecular weight of 837.04 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 166458710
• Molecular Formula: C45H60N10O6
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.47
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)[C@H](NC(=O)C1CCC2(CC1)CC(N1CCC(c3cnc(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)nc3)CC1)C2)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
• InChI: InChI=1S/C45H60N10O6/c1-44(2,3)38(41(59)55-26-32(56)18-36(55)42(60)61)49-40(58)28-8-12-45(13-9-28)20-30(21-45)52-14-10-27(11-15-52)29-22-47-43(48-23-29)53-16-17-54-31(25-53)24-46-39-35(54)19-34(50-51-39)33-6-4-5-7-37(33)57/h4-7,19,22-23,27-28,30-32,36,38,56-57H,8-18,20-21,24-26H2,1-3H3,(H,46,51)(H,49,58)(H,60,61)/t28?,30?,31-,32+,36-,38+,45?/m0/s1
• InChIKey: JGBSFLDQHVDWJX-DHBMUYOJSA-N
• XLogP: 3.86
• TPSA: 200.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	3.86
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-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 166458710) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)C1CCC2(CC1)CC(N1CCC(c3cnc(N4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)nc3)CC1)C2)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JGBSFLDQHVDWJX-DHBMUYOJSA-N. The full InChI is InChI=1S/C45H60N10O6/c1-44(2,3)38(41(59)55-26-32(56)18-36(55)42(60)61)49-40(58)28-8-12-45(13-9-28)20-30(21-45)52-14-10-27(11-15-52)29-22-47-43(48-23-29)53-16-17-54-31(25-53)24-46-39-35(54)19-34(50-51-39)33-6-4-5-7-37(33)57/h4-7,19,22-23,27-28,30-32,36,38,56-57H,8-18,20-21,24-26H2,1-3H3,(H,46,51)(H,49,58)(H,60,61)/t28?,30?,31-,32+,36-,38+,45?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 837.04 g/mol, XLogP of 3.86, 8 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-[[2-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carbonyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).