benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate

C46H45F2N3O6 — CID 58545147

IUPACbenzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1CC1=C(c2[nH]c3cc(F)ccc3c2C[C@@H]2[C@@H](C)CCN2C(=O)OCc2ccccc2)Cc2cc(F)ccc21
InChIInChI=1S/C46H45F2N3O6/c1-28-17-19-50(45(53)55-26-30-9-5-3-6-10-30)41(28)25-39-36-16-14-34(48)23-40(36)49-44(39)38-22-32-21-33(47)13-15-35(32)37(38)24-42-43(57-29(2)52)18-20-51(42)46(54)56-27-31-11-7-4-8-12-31/h3-16,21,23,28,41-43,49H,17-20,22,24-27H2,1-2H3/t28-,41+,42+,43-/m0/s1
InChIKeyPHPXCBLYURYUMO-HQTCYCEPSA-N
MW773.88 g/mol
LogP9.24
Rot. Bonds10

About benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate

benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 58545147) has the molecular formula C46H45F2N3O6 and a molecular weight of 773.88 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID58545147
Molecular FormulaC46H45F2N3O6
Molecular Weight773.88 g/mol
Exact Mass773.33
IUPAC Namebenzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1CC1=C(c2[nH]c3cc(F)ccc3c2C[C@@H]2[C@@H](C)CCN2C(=O)OCc2ccccc2)Cc2cc(F)ccc21
InChIInChI=1S/C46H45F2N3O6/c1-28-17-19-50(45(53)55-26-30-9-5-3-6-10-30)41(28)25-39-36-16-14-34(48)23-40(36)49-44(39)38-22-32-21-33(47)13-15-35(32)37(38)24-42-43(57-29(2)52)18-20-51(42)46(54)56-27-31-11-7-4-8-12-31/h3-16,21,23,28,41-43,49H,17-20,22,24-27H2,1-2H3/t28-,41+,42+,43-/m0/s1
InChIKeyPHPXCBLYURYUMO-HQTCYCEPSA-N
XLogP9.24
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.88
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-5-naphthalen-1-yl-1,3-oxazolidin-2-one
CID 44439844
Benzyl (2R,4S)-4-acetoxy-2-((6-fluoro-1H-indol-3-yl)methyl)pyrrolidine-1-carboxylate
CID 58097598
benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 58097626
[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate
CID 50902512
benzyl 4-[2-(4-fluorophenyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53821156
[(3S)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate
CID 58097601
[(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate
CID 58097616
benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 58446098
benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 58446170
1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 58446270
benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-amino-2-cyclohexylacetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 58446277
benzyl (3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-1-[(2S,3R)-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 58446278

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate (CID 58545147) is benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate is CC(=O)O[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H]1CC1=C(c2[nH]c3cc(F)ccc3c2C[C@@H]2[C@@H](C)CCN2C(=O)OCc2ccccc2)Cc2cc(F)ccc21.
What is the InChIKey of benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is PHPXCBLYURYUMO-HQTCYCEPSA-N. The full InChI is InChI=1S/C46H45F2N3O6/c1-28-17-19-50(45(53)55-26-30-9-5-3-6-10-30)41(28)25-39-36-16-14-34(48)23-40(36)49-44(39)38-22-32-21-33(47)13-15-35(32)37(38)24-42-43(57-29(2)52)18-20-51(42)46(54)56-27-31-11-7-4-8-12-31/h3-16,21,23,28,41-43,49H,17-20,22,24-27H2,1-2H3/t28-,41+,42+,43-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate?
benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 773.88 g/mol, XLogP of 9.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[[2-[3-[[(2R,3S)-3-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-inden-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).