tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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

C54H74F2N8O8 — CID 139403654

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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
SMILESCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C3CCC(C3)N2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C54H74F2N8O8/c1-13-40(59-47(65)29(3)61(11)51(69)71-53(5,6)7)49(67)63-23-15-16-34(63)27-38-36-21-18-32(55)25-42(36)57-45(38)46-39(37-22-19-33(56)26-43(37)58-46)28-44-31-17-20-35(24-31)64(44)50(68)41(14-2)60-48(66)30(4)62(12)52(70)72-54(8,9)10/h18-19,21-22,25-26,29-31,34-35,40-41,44,57-58H,13-17,20,23-24,27-28H2,1-12H3,(H,59,65)(H,60,66)/t29-,30-,31?,34-,35?,40-,41-,44+/m0/s1
InChIKeyIDYJBWHKGFKVHR-QMPZVANQSA-N
MW1001.23 g/mol
LogP8.35
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 139403654) has the molecular formula C54H74F2N8O8 and a molecular weight of 1001.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 CID139403654
Molecular FormulaC54H74F2N8O8
Molecular Weight1001.23 g/mol
Exact Mass1000.56
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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
SMILESCC[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C3CCC(C3)N2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C54H74F2N8O8/c1-13-40(59-47(65)29(3)61(11)51(69)71-53(5,6)7)49(67)63-23-15-16-34(63)27-38-36-21-18-32(55)25-42(36)57-45(38)46-39(37-22-19-33(56)26-43(37)58-46)28-44-31-17-20-35(24-31)64(44)50(68)41(14-2)60-48(66)30(4)62(12)52(70)72-54(8,9)10/h18-19,21-22,25-26,29-31,34-35,40-41,44,57-58H,13-17,20,23-24,27-28H2,1-12H3,(H,59,65)(H,60,66)/t29-,30-,31?,34-,35?,40-,41-,44+/m0/s1
InChIKeyIDYJBWHKGFKVHR-QMPZVANQSA-N
XLogP8.35
TPSA189.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.23
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 139403654) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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)N1CCC[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C3CCC(C3)N2C(=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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 IDYJBWHKGFKVHR-QMPZVANQSA-N. The full InChI is InChI=1S/C54H74F2N8O8/c1-13-40(59-47(65)29(3)61(11)51(69)71-53(5,6)7)49(67)63-23-15-16-34(63)27-38-36-21-18-32(55)25-42(36)57-45(38)46-39(37-22-19-33(56)26-43(37)58-46)28-44-31-17-20-35(24-31)64(44)50(68)41(14-2)60-48(66)30(4)62(12)52(70)72-54(8,9)10/h18-19,21-22,25-26,29-31,34-35,40-41,44,57-58H,13-17,20,23-24,27-28H2,1-12H3,(H,59,65)(H,60,66)/t29-,30-,31?,34-,35?,40-,41-,44+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 1001.23 g/mol, XLogP of 8.35, 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-[(2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(3R)-2-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-azabicyclo[2.2.1]heptan-3-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 139403654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).