tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C53H73F4N9O8 — CID 138622551

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2CC[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C53H73F4N9O8/c1-14-39(60-46(67)29(4)62(12)50(71)73-52(6,7)8)48(69)66-27-34(57)22-36(66)25-38-37-17-15-31(54)23-40(37)58-44(38)45-59-41-24-32(55)16-18-42(41)64(45)20-19-35-21-33(56)26-65(35)49(70)43(28(2)3)61-47(68)30(5)63(13)51(72)74-53(9,10)11/h15-18,23-24,28-30,33-36,39,43,58H,14,19-22,25-27H2,1-13H3,(H,60,67)(H,61,68)/t29-,30-,33-,34-,35+,36-,39-,43-/m0/s1
InChIKeyYGAUVDDLQJHEEZ-HVRWOYDXSA-N
MW1040.21 g/mol
LogP7.82
Rot. Bonds16

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 138622551) has the molecular formula C53H73F4N9O8 and a molecular weight of 1040.21 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID138622551
Molecular FormulaC53H73F4N9O8
Molecular Weight1040.21 g/mol
Exact Mass1039.55
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2CC[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C53H73F4N9O8/c1-14-39(60-46(67)29(4)62(12)50(71)73-52(6,7)8)48(69)66-27-34(57)22-36(66)25-38-37-17-15-31(54)23-40(37)58-44(38)45-59-41-24-32(55)16-18-42(41)64(45)20-19-35-21-33(56)26-65(35)49(70)43(28(2)3)61-47(68)30(5)63(13)51(72)74-53(9,10)11/h15-18,23-24,28-30,33-36,39,43,58H,14,19-22,25-27H2,1-13H3,(H,60,67)(H,61,68)/t29-,30-,33-,34-,35+,36-,39-,43-/m0/s1
InChIKeyYGAUVDDLQJHEEZ-HVRWOYDXSA-N
XLogP7.82
TPSA191.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.21
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 138622551) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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(-c2nc3cc(F)ccc3n2CC[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YGAUVDDLQJHEEZ-HVRWOYDXSA-N. The full InChI is InChI=1S/C53H73F4N9O8/c1-14-39(60-46(67)29(4)62(12)50(71)73-52(6,7)8)48(69)66-27-34(57)22-36(66)25-38-37-17-15-31(54)23-40(37)58-44(38)45-59-41-24-32(55)16-18-42(41)64(45)20-19-35-21-33(56)26-65(35)49(70)43(28(2)3)61-47(68)30(5)63(13)51(72)74-53(9,10)11/h15-18,23-24,28-30,33-36,39,43,58H,14,19-22,25-27H2,1-13H3,(H,60,67)(H,61,68)/t29-,30-,33-,34-,35+,36-,39-,43-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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 1040.21 g/mol, XLogP of 7.82, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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-[5-fluoro-1-[2-[(2R,4S)-4-fluoro-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]ethyl]benzimidazol-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 138622551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).