tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate

C51H68F2N4O10 — CID 58545140

IUPACtert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
SMILESCO[C@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c(C2=C(C[C@@H]3[C@@H](OC(C)=O)CCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC)c3ccc(F)cc3C2)[nH]c2cc(F)ccc12
InChIInChI=1S/C51H68F2N4O10/c1-27-17-19-56(47(60)36(28(2)63-11)26-44(59)66-50(5,6)7)41(27)25-39-35-16-14-33(53)23-40(35)54-46(39)38-22-31-21-32(52)13-15-34(31)37(38)24-42-43(65-30(4)58)18-20-57(42)48(61)45(29(3)64-12)55-49(62)67-51(8,9)10/h13-16,21,23,27-29,36,41-43,45,54H,17-20,22,24-26H2,1-12H3,(H,55,62)/t27-,28+,29+,36-,41+,42+,43-,45-/m0/s1
InChIKeyLDEQATYFRAYRPU-NSEYMUBFSA-N
MW935.12 g/mol
LogP7.93
Rot. Bonds15

About tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate

tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 58545140) has the molecular formula C51H68F2N4O10 and a molecular weight of 935.12 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
PubChem CID58545140
Molecular FormulaC51H68F2N4O10
Molecular Weight935.12 g/mol
Exact Mass934.49
IUPAC Nametert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
SMILESCO[C@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c(C2=C(C[C@@H]3[C@@H](OC(C)=O)CCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC)c3ccc(F)cc3C2)[nH]c2cc(F)ccc12
InChIInChI=1S/C51H68F2N4O10/c1-27-17-19-56(47(60)36(28(2)63-11)26-44(59)66-50(5,6)7)41(27)25-39-35-16-14-33(53)23-40(35)54-46(39)38-22-31-21-32(52)13-15-34(31)37(38)24-42-43(65-30(4)58)18-20-57(42)48(61)45(29(3)64-12)55-49(62)67-51(8,9)10/h13-16,21,23,27-29,36,41-43,45,54H,17-20,22,24-26H2,1-12H3,(H,55,62)/t27-,28+,29+,36-,41+,42+,43-,45-/m0/s1
InChIKeyLDEQATYFRAYRPU-NSEYMUBFSA-N
XLogP7.93
TPSA165.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.12
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?
The IUPAC name of tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 58545140) is tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate is CO[C@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c(C2=C(C[C@@H]3[C@@H](OC(C)=O)CCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC)c3ccc(F)cc3C2)[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?
The InChIKey is LDEQATYFRAYRPU-NSEYMUBFSA-N. The full InChI is InChI=1S/C51H68F2N4O10/c1-27-17-19-56(47(60)36(28(2)63-11)26-44(59)66-50(5,6)7)41(27)25-39-35-16-14-33(53)23-40(35)54-46(39)38-22-31-21-32(52)13-15-34(31)37(38)24-42-43(65-30(4)58)18-20-57(42)48(61)45(29(3)64-12)55-49(62)67-51(8,9)10/h13-16,21,23,27-29,36,41-43,45,54H,17-20,22,24-26H2,1-12H3,(H,55,62)/t27-,28+,29+,36-,41+,42+,43-,45-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?
tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 935.12 g/mol, XLogP of 7.93, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 58545140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).