5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide

C48H63FN8O10S — CID 166502231

About 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide

5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide (PubChem CID 166502231) has the molecular formula C48H63FN8O10S and a molecular weight of 963.14 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide
• PubChem CID: 166502231
• Molecular Formula: C48H63FN8O10S
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.44
• IUPAC Name: 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)N(C)CCOCCOCCOc3cc(CC4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)ccc3n2C)CC1)C(C)(C)O
• InChI: InChI=1S/C48H63FN8O10S/c1-30(50-4)44(58)52-43(48(2,3)62)47(61)57-18-16-56(17-19-57)46(60)41-40(35-28-32(49)9-12-37(35)55(41)6)45(59)54(5)20-21-63-22-23-64-24-25-65-39-29-34(67-53-39)27-31-7-10-33(11-8-31)66-38-13-15-51-36-14-26-68-42(36)38/h9,12-15,26,28-31,33,43,50,62H,7-8,10-11,16-25,27H2,1-6H3,(H,52,58)/t30-,31?,33?,43+/m0/s1
• InChIKey: ITQYVVZALWUKDQ-LNLYAQIXSA-N
• XLogP: 4.43
• TPSA: 203.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

The IUPAC name of 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide (CID 166502231) is 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide.

What is the SMILES notation for 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

The canonical SMILES for 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)N(C)CCOCCOCCOc3cc(CC4CCC(Oc5ccnc6ccsc56)CC4)on3)c3cc(F)ccc3n2C)CC1)C(C)(C)O.

What is the InChIKey of 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

The InChIKey is ITQYVVZALWUKDQ-LNLYAQIXSA-N. The full InChI is InChI=1S/C48H63FN8O10S/c1-30(50-4)44(58)52-43(48(2,3)62)47(61)57-18-16-56(17-19-57)46(60)41-40(35-28-32(49)9-12-37(35)55(41)6)45(59)54(5)20-21-63-22-23-64-24-25-65-39-29-34(67-53-39)27-31-7-10-33(11-8-31)66-38-13-15-51-36-14-26-68-42(36)38/h9,12-15,26,28-31,33,43,50,62H,7-8,10-11,16-25,27H2,1-6H3,(H,52,58)/t30-,31?,33?,43+/m0/s1.

What are the key properties of 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide?

5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide has a molecular weight of 963.14 g/mol, XLogP of 4.43, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[(2S)-3-hydroxy-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-1-carbonyl]-N,1-dimethyl-N-[2-[2-[2-[[5-[(4-thieno[3,2-b]pyridin-7-yloxycyclohexyl)methyl]-1,2-oxazol-3-yl]oxy]ethoxy]ethoxy]ethyl]indole-3-carboxamide is sourced from PubChem (CID 166502231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).