methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C44H50F2N6O6 — CID 58348435

IUPACmethyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(-c4cc5c(cc4F)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)cc3)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C44H50F2N6O6/c1-23(2)28(21-39(53)57-5)42(54)52-16-8-10-38(52)41-48-34-20-30(32(46)22-35(34)49-41)26-13-11-25(12-14-26)29-19-33-27(17-31(29)45)18-36(47-33)37-9-7-15-51(37)43(55)40(24(3)4)50-44(56)58-6/h11-14,17,19-20,22-24,28,37-38,40H,7-10,15-16,18,21H2,1-6H3,(H,48,49)(H,50,56)/t28-,37-,38-,40-/m0/s1
InChIKeyUQTCTOVFSWDLSZ-ZXMIWOKGSA-N
MW796.92 g/mol
LogP7.67
Rot. Bonds11

About methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58348435) has the molecular formula C44H50F2N6O6 and a molecular weight of 796.92 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID58348435
Molecular FormulaC44H50F2N6O6
Molecular Weight796.92 g/mol
Exact Mass796.38
IUPAC Namemethyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(-c4cc5c(cc4F)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)cc3)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C44H50F2N6O6/c1-23(2)28(21-39(53)57-5)42(54)52-16-8-10-38(52)41-48-34-20-30(32(46)22-35(34)49-41)26-13-11-25(12-14-26)29-19-33-27(17-31(29)45)18-36(47-33)37-9-7-15-51(37)43(55)40(24(3)4)50-44(56)58-6/h11-14,17,19-20,22-24,28,37-38,40H,7-10,15-16,18,21H2,1-6H3,(H,48,49)(H,50,56)/t28-,37-,38-,40-/m0/s1
InChIKeyUQTCTOVFSWDLSZ-ZXMIWOKGSA-N
XLogP7.67
TPSA146.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58348435) is methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(-c4cc5c(cc4F)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)cc3)c(F)cc2[nH]1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is UQTCTOVFSWDLSZ-ZXMIWOKGSA-N. The full InChI is InChI=1S/C44H50F2N6O6/c1-23(2)28(21-39(53)57-5)42(54)52-16-8-10-38(52)41-48-34-20-30(32(46)22-35(34)49-41)26-13-11-25(12-14-26)29-19-33-27(17-31(29)45)18-36(47-33)37-9-7-15-51(37)43(55)40(24(3)4)50-44(56)58-6/h11-14,17,19-20,22-24,28,37-38,40H,7-10,15-16,18,21H2,1-6H3,(H,48,49)(H,50,56)/t28-,37-,38-,40-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 796.92 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[6-fluoro-5-[4-[5-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-6-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58348435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).