(2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid

C38H41F2N5O4 — CID 172788471

IUPAC(2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@]2(Cc3ccccc3)CCCN2C(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C38H41F2N5O4/c1-37(2,3)49-36(48)43-17-7-11-27(43)23-44-32-15-13-26(40)20-31(32)42-34(44)33-29(28-14-12-25(39)19-30(28)41-33)22-38(16-8-18-45(38)35(46)47)21-24-9-5-4-6-10-24/h4-6,9-10,12-15,19-20,27,41H,7-8,11,16-18,21-23H2,1-3H3,(H,46,47)/t27-,38-/m0/s1
InChIKeyPFSRKKXWSFNIBR-HQIXAVTHSA-N
MW669.77 g/mol
LogP8.16
Rot. Bonds7

About (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 172788471) has the molecular formula C38H41F2N5O4 and a molecular weight of 669.77 g/mol. Its IUPAC name is (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID172788471
Molecular FormulaC38H41F2N5O4
Molecular Weight669.77 g/mol
Exact Mass669.31
IUPAC Name(2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@]2(Cc3ccccc3)CCCN2C(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C38H41F2N5O4/c1-37(2,3)49-36(48)43-17-7-11-27(43)23-44-32-15-13-26(40)20-31(32)42-34(44)33-29(28-14-12-25(39)19-30(28)41-33)22-38(16-8-18-45(38)35(46)47)21-24-9-5-4-6-10-24/h4-6,9-10,12-15,19-20,27,41H,7-8,11,16-18,21-23H2,1-3H3,(H,46,47)/t27-,38-/m0/s1
InChIKeyPFSRKKXWSFNIBR-HQIXAVTHSA-N
XLogP8.16
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[2-[[2-[3-[[1-(2-aminobutanoyl)pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 138596068
[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,4S)-4-fluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 138596079
(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 138622554
(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
CID 138622501
(2R)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 159391522
tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631349
5-fluoro-1-(pyrrolidin-2-ylmethyl)-2-[3-(pyrrolidin-2-ylmethyl)-1H-indol-2-yl]benzimidazole
CID 145388698
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[2-[(2S)-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 138622614
tert-butyl 2-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxymethyl]piperidine-1-carboxylate
CID 71631787
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
(2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 138622543
N-[1-[2-[[5-fluoro-2-[6-fluoro-3-[[1-[5-(methylamino)-4-oxo-2-propylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 157437978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid (CID 172788471) is (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@]2(Cc3ccccc3)CCCN2C(=O)O)nc2cc(F)ccc21.
What is the InChIKey of (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PFSRKKXWSFNIBR-HQIXAVTHSA-N. The full InChI is InChI=1S/C38H41F2N5O4/c1-37(2,3)49-36(48)43-17-7-11-27(43)23-44-32-15-13-26(40)20-31(32)42-34(44)33-29(28-14-12-25(39)19-30(28)41-33)22-38(16-8-18-45(38)35(46)47)21-24-9-5-4-6-10-24/h4-6,9-10,12-15,19-20,27,41H,7-8,11,16-18,21-23H2,1-3H3,(H,46,47)/t27-,38-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 669.77 g/mol, XLogP of 8.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172788471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).