tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C52H70F4N8O8 — CID 139403584

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 139403584) has the molecular formula C52H70F4N8O8 and a molecular weight of 1011.17 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 139403584
• Molecular Formula: C52H70F4N8O8
• Molecular Weight: 1011.17 g/mol
• Exact Mass: 1010.53
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C52H70F4N8O8/c1-13-39(59-45(65)27(3)61(11)49(69)71-51(5,6)7)47(67)63-25-31(55)19-33(63)23-37-35-17-15-29(53)21-41(35)57-43(37)44-38(36-18-16-30(54)22-42(36)58-44)24-34-20-32(56)26-64(34)48(68)40(14-2)60-46(66)28(4)62(12)50(70)72-52(8,9)10/h15-18,21-22,27-28,31-34,39-40,57-58H,13-14,19-20,23-26H2,1-12H3,(H,59,65)(H,60,66)/t27-,28-,31-,32-,33-,34-,39-,40-/m0/s1
• InChIKey: ZIKKSCGPKICJHO-WLTKBILESA-N
• XLogP: 7.86
• TPSA: 189.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.17
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 139403584) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ZIKKSCGPKICJHO-WLTKBILESA-N. The full InChI is InChI=1S/C52H70F4N8O8/c1-13-39(59-45(65)27(3)61(11)49(69)71-51(5,6)7)47(67)63-25-31(55)19-33(63)23-37-35-17-15-29(53)21-41(35)57-43(37)44-38(36-18-16-30(54)22-42(36)58-44)24-34-20-32(56)26-64(34)48(68)40(14-2)60-46(66)28(4)62(12)50(70)72-52(8,9)10/h15-18,21-22,27-28,31-34,39-40,57-58H,13-14,19-20,23-26H2,1-12H3,(H,59,65)(H,60,66)/t27-,28-,31-,32-,33-,34-,39-,40-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1011.17 g/mol, XLogP of 7.86, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 139403584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).