5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

C66H80N14O6S — CID 170043977

About 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (PubChem CID 170043977) has the molecular formula C66H80N14O6S and a molecular weight of 1197.52 g/mol. Its IUPAC name is 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 170043977
• Molecular Formula: C66H80N14O6S
• Molecular Weight: 1197.52 g/mol
• Exact Mass: 1196.61
• IUPAC Name: 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cnc(N3CCN(CC4CCN(CCOc5nc(N6CCC7CNC(C7)C6)c6cnc7c(c6n5)C(C)c5cccc6cc(O)cc-7c56)CC4)CC3)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C66H80N14O6S/c1-38-49-9-7-8-45-27-47(81)28-50(56(45)49)57-55(38)58-51(31-70-57)61(79-19-16-42-26-46(35-79)67-30-42)75-65(73-58)86-25-24-76-17-14-41(15-18-76)34-77-20-22-78(23-21-77)54-33-68-52(32-69-54)62(83)74-60(66(4,5)6)64(85)80-36-48(82)29-53(80)63(84)72-39(2)43-10-12-44(13-11-43)59-40(3)71-37-87-59/h7-13,27-28,31-33,37-39,41-42,46,48,53,60,67,81-82H,14-26,29-30,34-36H2,1-6H3,(H,72,84)(H,74,83)/t38?,39-,42?,46?,48+,53-,60+/m0/s1
• InChIKey: DSIMYJKHDXHJGB-SONLVQBNSA-N
• XLogP: 7.32
• TPSA: 230.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.52
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide (CID 170043977) is 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cnc(N3CCN(CC4CCN(CCOc5nc(N6CCC7CNC(C7)C6)c6cnc7c(c6n5)C(C)c5cccc6cc(O)cc-7c56)CC4)CC3)cn2)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

The InChIKey is DSIMYJKHDXHJGB-SONLVQBNSA-N. The full InChI is InChI=1S/C66H80N14O6S/c1-38-49-9-7-8-45-27-47(81)28-50(56(45)49)57-55(38)58-51(31-70-57)61(79-19-16-42-26-46(35-79)67-30-42)75-65(73-58)86-25-24-76-17-14-41(15-18-76)34-77-20-22-78(23-21-77)54-33-68-52(32-69-54)62(83)74-60(66(4,5)6)64(85)80-36-48(82)29-53(80)63(84)72-39(2)43-10-12-44(13-11-43)59-40(3)71-37-87-59/h7-13,27-28,31-33,37-39,41-42,46,48,53,60,67,81-82H,14-26,29-30,34-36H2,1-6H3,(H,72,84)(H,74,83)/t38?,39-,42?,46?,48+,53-,60+/m0/s1.

What are the key properties of 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide?

5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide has a molecular weight of 1197.52 g/mol, XLogP of 7.32, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[2-[[6-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170043977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).