(2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione

C49H60F2N8O8S — CID 167632197

About (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione

(2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 167632197) has the molecular formula C49H60F2N8O8S and a molecular weight of 959.13 g/mol. Its IUPAC name is (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

• Compound Name: (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione
• PubChem CID: 167632197
• Molecular Formula: C49H60F2N8O8S
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.42
• IUPAC Name: (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N2CCOC[C@H]2COc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1
• InChI: InChI=1S/C49H60F2N8O8S/c1-31(52-2)43(60)25-37(32-6-4-3-5-7-32)48(62)56-15-17-57(18-16-56)49(63)42-23-33-22-38(50)39(51)26-41(33)59(42)28-46(61)58-19-20-64-29-34(58)30-65-45-24-36(67-54-45)27-55-13-9-35(10-14-55)66-44-8-12-53-40-11-21-68-47(40)44/h8,11-12,21-24,26,31-32,34-35,37,52H,3-7,9-10,13-20,25,27-30H2,1-2H3/t31-,34-,37-/m0/s1
• InChIKey: NYVFWLLSKXHVLF-ZPEQAWDESA-N
• XLogP: 5.91
• TPSA: 164.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione?

The IUPAC name of (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione (CID 167632197) is (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione.

What is the SMILES notation for (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione?

The canonical SMILES for (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CC(=O)N2CCOC[C@H]2COc2cc(CN3CCC(Oc4ccnc5ccsc45)CC3)on2)CC1)C1CCCCC1.

What is the InChIKey of (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione?

The InChIKey is NYVFWLLSKXHVLF-ZPEQAWDESA-N. The full InChI is InChI=1S/C49H60F2N8O8S/c1-31(52-2)43(60)25-37(32-6-4-3-5-7-32)48(62)56-15-17-57(18-16-56)49(63)42-23-33-22-38(50)39(51)26-41(33)59(42)28-46(61)58-19-20-64-29-34(58)30-65-45-24-36(67-54-45)27-55-13-9-35(10-14-55)66-44-8-12-53-40-11-21-68-47(40)44/h8,11-12,21-24,26,31-32,34-35,37,52H,3-7,9-10,13-20,25,27-30H2,1-2H3/t31-,34-,37-/m0/s1.

What are the key properties of (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione?

(2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 959.13 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-cyclohexyl-1-[4-[5,6-difluoro-1-[2-oxo-2-[(3S)-3-[[5-[(4-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl]oxymethyl]morpholin-4-yl]ethyl]indole-2-carbonyl]piperazin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 167632197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).