N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

C83H96F3N9O9S3 — CID 139417766

About N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 139417766) has the molecular formula C83H96F3N9O9S3 and a molecular weight of 1516.93 g/mol. Its IUPAC name is N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
• PubChem CID: 139417766
• Molecular Formula: C83H96F3N9O9S3
• Molecular Weight: 1516.93 g/mol
• Exact Mass: 1515.64
• IUPAC Name: N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
• SMILES: C[C@@H]1CN(C(=O)C2CCC(Cn3cc([C@@H]4CCN(C(=O)C5CCC(Cn6cc([C@@H]7CCN(C(=O)[C@H](C)C8CCCC8)C[C@@H]7C)c7cc(NS(=O)(=O)c8ccc(F)cc8)ccc76)C5)C[C@@H]4C)c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc43)C2)CC[C@@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
• InChI: InChI=1S/C83H96F3N9O9S3/c1-51-43-91(81(96)54(4)57-8-6-7-9-57)35-32-70(51)76-49-94(79-30-21-64(41-73(76)79)88-106(101,102)67-25-16-61(85)17-26-67)46-56-11-13-59(39-56)83(98)93-37-34-71(53(3)45-93)77-50-95(80-31-22-65(42-74(77)80)89-107(103,104)68-27-18-62(86)19-28-68)47-55-10-12-58(38-55)82(97)92-36-33-69(52(2)44-92)75-48-90(5)78-29-20-63(40-72(75)78)87-105(99,100)66-23-14-60(84)15-24-66/h14-31,40-42,48-59,69-71,87-89H,6-13,32-39,43-47H2,1-5H3/t51-,52+,53-,54+,55?,56?,58?,59?,69-,70+,71+/m0/s1
• InChIKey: JKQNHTIIKQXBIY-SONWPXEJSA-N
• XLogP: 15.82
• TPSA: 214.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.93
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (CID 139417766) is N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is C[C@@H]1CN(C(=O)C2CCC(Cn3cc([C@@H]4CCN(C(=O)C5CCC(Cn6cc([C@@H]7CCN(C(=O)[C@H](C)C8CCCC8)C[C@@H]7C)c7cc(NS(=O)(=O)c8ccc(F)cc8)ccc76)C5)C[C@@H]4C)c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc43)C2)CC[C@@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12.

What is the InChIKey of N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?

The InChIKey is JKQNHTIIKQXBIY-SONWPXEJSA-N. The full InChI is InChI=1S/C83H96F3N9O9S3/c1-51-43-91(81(96)54(4)57-8-6-7-9-57)35-32-70(51)76-49-94(79-30-21-64(41-73(76)79)88-106(101,102)67-25-16-61(85)17-26-67)46-56-11-13-59(39-56)83(98)93-37-34-71(53(3)45-93)77-50-95(80-31-22-65(42-74(77)80)89-107(103,104)68-27-18-62(86)19-28-68)47-55-10-12-58(38-55)82(97)92-36-33-69(52(2)44-92)75-48-90(5)78-29-20-63(40-72(75)78)87-105(99,100)66-23-14-60(84)15-24-66/h14-31,40-42,48-59,69-71,87-89H,6-13,32-39,43-47H2,1-5H3/t51-,52+,53-,54+,55?,56?,58?,59?,69-,70+,71+/m0/s1.

What are the key properties of N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?

N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 1516.93 g/mol, XLogP of 15.82, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S,4S)-1-[3-[[3-[(3R,4R)-1-[3-[[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]methyl]cyclopentanecarbonyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 139417766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).