2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide

C63H74ClN11O4S — CID 165006631

About 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide

2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide (PubChem CID 165006631) has the molecular formula C63H74ClN11O4S and a molecular weight of 1116.88 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide
• PubChem CID: 165006631
• Molecular Formula: C63H74ClN11O4S
• Molecular Weight: 1116.88 g/mol
• Exact Mass: 1115.53
• IUPAC Name: 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide
• SMILES: CC[C@@H](C)Nc1cc(C(=O)CC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)c3ccc(CN4CCN(CC5CCN(C(=O)C[C@@H]6N=C(c7ccc(Cl)cc7)c7c(sc(C)c7C)-n7c(C)nnc76)CC5)CC4)cc3)cn2)c(C)cc1C(N)=O
• InChI: InChI=1S/C63H74ClN11O4S/c1-7-38(3)67-53-32-51(37(2)28-52(53)61(65)79)55(76)31-44-29-49-17-18-50(30-44)75(49)56-19-14-47(34-66-56)60(78)46-10-8-42(9-11-46)35-71-24-26-72(27-25-71)36-43-20-22-73(23-21-43)57(77)33-54-62-70-69-41(6)74(62)63-58(39(4)40(5)80-63)59(68-54)45-12-15-48(64)16-13-45/h8-16,19,28,32,34,38,43-44,49-50,54,67H,7,17-18,20-27,29-31,33,35-36H2,1-6H3,(H2,65,79)/t38-,44?,49-,50+,54+/m1/s1
• InChIKey: JBHYPAJSWSQDJR-SAZCATQLSA-N
• XLogP: 10.51
• TPSA: 175.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.88
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide?

The IUPAC name of 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide (CID 165006631) is 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide.

What is the SMILES notation for 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide?

The canonical SMILES for 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide is CC[C@@H](C)Nc1cc(C(=O)CC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)c3ccc(CN4CCN(CC5CCN(C(=O)C[C@@H]6N=C(c7ccc(Cl)cc7)c7c(sc(C)c7C)-n7c(C)nnc76)CC5)CC4)cc3)cn2)c(C)cc1C(N)=O.

What is the InChIKey of 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide?

The InChIKey is JBHYPAJSWSQDJR-SAZCATQLSA-N. The full InChI is InChI=1S/C63H74ClN11O4S/c1-7-38(3)67-53-32-51(37(2)28-52(53)61(65)79)55(76)31-44-29-49-17-18-50(30-44)75(49)56-19-14-47(34-66-56)60(78)46-10-8-42(9-11-46)35-71-24-26-72(27-25-71)36-43-20-22-73(23-21-43)57(77)33-54-62-70-69-41(6)74(62)63-58(39(4)40(5)80-63)59(68-54)45-12-15-48(64)16-13-45/h8-16,19,28,32,34,38,43-44,49-50,54,67H,7,17-18,20-27,29-31,33,35-36H2,1-6H3,(H2,65,79)/t38-,44?,49-,50+,54+/m1/s1.

What are the key properties of 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide?

2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide has a molecular weight of 1116.88 g/mol, XLogP of 10.51, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-butan-2-yl]amino]-4-[2-[(1R,5S)-8-[5-[4-[[4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]benzoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-methylbenzamide is sourced from PubChem (CID 165006631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).