(2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C101H120N22O10S2 — CID 155405140

About (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 155405140) has the molecular formula C101H120N22O10S2 and a molecular weight of 1866.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 155405140
• Molecular Formula: C101H120N22O10S2
• Molecular Weight: 1866.35 g/mol
• Exact Mass: 1864.90
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2C)C(C)(C)CCc2ncsc2-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@@H]3CC4CCC3C[C@@H]4c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C101H120N22O10S2/c1-55-34-61(64-43-106-98(107-44-64)122-66-27-28-67(122)48-118(47-66)80-39-78(114-116-90(80)102)73-12-8-10-14-84(73)126)26-31-72(55)92(128)113-89(97(133)121-52-71(125)38-83(121)95(131)105-41-57-16-20-59(21-17-57)86-56(2)110-53-134-86)101(6,7)33-32-77-87(135-54-111-77)60-22-18-58(19-23-60)42-104-94(130)82-37-70(124)51-120(82)96(132)88(100(3,4)5)112-93(129)76-36-62-24-25-63(76)35-75(62)65-45-108-99(109-46-65)123-68-29-30-69(123)50-119(49-68)81-40-79(115-117-91(81)103)74-13-9-11-15-85(74)127/h8-23,39-40,43-46,53-55,61-63,66-72,75-76,82-83,88-89,124-127H,24-38,41-42,47-52H2,1-7H3,(H2,102,116)(H2,103,117)(H,104,130)(H,105,131)(H,112,129)(H,113,128)/t55?,61?,62?,63?,66?,67?,68?,69?,70-,71-,72?,75+,76-,82+,83+,88-,89-/m1/s1
• InChIKey: UKYNTIHULZZHIR-CNRWATPLSA-N
• XLogP: 11.30
• TPSA: 431.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.35
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 155405140) is (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCC(c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)CC2C)C(C)(C)CCc2ncsc2-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@@H]3CC4CCC3C[C@@H]4c3cnc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)nc3)C(C)(C)C)cc2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is UKYNTIHULZZHIR-CNRWATPLSA-N. The full InChI is InChI=1S/C101H120N22O10S2/c1-55-34-61(64-43-106-98(107-44-64)122-66-27-28-67(122)48-118(47-66)80-39-78(114-116-90(80)102)73-12-8-10-14-84(73)126)26-31-72(55)92(128)113-89(97(133)121-52-71(125)38-83(121)95(131)105-41-57-16-20-59(21-17-57)86-56(2)110-53-134-86)101(6,7)33-32-77-87(135-54-111-77)60-22-18-58(19-23-60)42-104-94(130)82-37-70(124)51-120(82)96(132)88(100(3,4)5)112-93(129)76-36-62-24-25-63(76)35-75(62)65-45-108-99(109-46-65)123-68-29-30-69(123)50-119(49-68)81-40-79(115-117-91(81)103)74-13-9-11-15-85(74)127/h8-23,39-40,43-46,53-55,61-63,66-72,75-76,82-83,88-89,124-127H,24-38,41-42,47-52H2,1-7H3,(H2,102,116)(H2,103,117)(H,104,130)(H,105,131)(H,112,129)(H,113,128)/t55?,61?,62?,63?,66?,67?,68?,69?,70-,71-,72?,75+,76-,82+,83+,88-,89-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1866.35 g/mol, XLogP of 11.30, 26 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(2R,5S)-5-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]bicyclo[2.2.2]octane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[[4-[4-[(4S)-4-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-2-methylcyclohexanecarbonyl]amino]-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155405140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).