(2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one

C57H61F2N9O3 — CID 88577742

IUPAC(2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](N)C(C)C)[nH]5)ccc4[nH]3)c(OCc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)[nH]1
InChIInChI=1S/C57H61F2N9O3/c1-32(2)52(60)56(69)67-29-42(58)25-49(67)54-62-27-47(65-54)39-19-21-45-41(22-39)23-46(64-45)44-20-18-40(48-28-63-55(66-48)50-26-43(59)30-68(50)57(70)53(61)33(3)4)24-51(44)71-31-34-10-12-36(13-11-34)38-16-14-37(15-17-38)35-8-6-5-7-9-35/h5-24,27-28,32-33,42-43,49-50,52-53,57,64,70H,25-26,29-31,60-61H2,1-4H3,(H,62,65)(H,63,66)/t42-,43-,49+,50+,52+,53+,57?/m1/s1
InChIKeyGHENBTBTJVFAJY-VDBPAWOPSA-N
MW958.17 g/mol
LogP10.51
Rot. Bonds15

About (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 88577742) has the molecular formula C57H61F2N9O3 and a molecular weight of 958.17 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID88577742
Molecular FormulaC57H61F2N9O3
Molecular Weight958.17 g/mol
Exact Mass957.49
IUPAC Name(2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](N)C(C)C)[nH]5)ccc4[nH]3)c(OCc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)[nH]1
InChIInChI=1S/C57H61F2N9O3/c1-32(2)52(60)56(69)67-29-42(58)25-49(67)54-62-27-47(65-54)39-19-21-45-41(22-39)23-46(64-45)44-20-18-40(48-28-63-55(66-48)50-26-43(59)30-68(50)57(70)53(61)33(3)4)24-51(44)71-31-34-10-12-36(13-11-34)38-16-14-37(15-17-38)35-8-6-5-7-9-35/h5-24,27-28,32-33,42-43,49-50,52-53,57,64,70H,25-26,29-31,60-61H2,1-4H3,(H,62,65)(H,63,66)/t42-,43-,49+,50+,52+,53+,57?/m1/s1
InChIKeyGHENBTBTJVFAJY-VDBPAWOPSA-N
XLogP10.51
TPSA178.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.17
LogP ≤ 510.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one (CID 88577742) is (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](N)C(C)C)[nH]5)ccc4[nH]3)c(OCc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is GHENBTBTJVFAJY-VDBPAWOPSA-N. The full InChI is InChI=1S/C57H61F2N9O3/c1-32(2)52(60)56(69)67-29-42(58)25-49(67)54-62-27-47(65-54)39-19-21-45-41(22-39)23-46(64-45)44-20-18-40(48-28-63-55(66-48)50-26-43(59)30-68(50)57(70)53(61)33(3)4)24-51(44)71-31-34-10-12-36(13-11-34)38-16-14-37(15-17-38)35-8-6-5-7-9-35/h5-24,27-28,32-33,42-43,49-50,52-53,57,64,70H,25-26,29-31,60-61H2,1-4H3,(H,62,65)(H,63,66)/t42-,43-,49+,50+,52+,53+,57?/m1/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 958.17 g/mol, XLogP of 10.51, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4R)-2-[5-[2-[4-[2-[(2S,4R)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[[4-(4-phenylphenyl)phenyl]methoxy]phenyl]-1H-indol-5-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 88577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).