Benzyl 2-[[(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]amino]acetate

C48H58F3N7O6 — CID 138622417

IUPACbenzyl 2-[[(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]amino]acetate
SMILESCC[C@H](NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C48H58F3N7O6/c1-7-37(52-24-41(59)63-27-29-12-9-8-10-13-29)45(60)56-19-11-14-33(56)23-36-35-17-15-30(49)21-38(35)53-43(36)44-54-39-22-31(50)16-18-40(39)58(44)26-34-20-32(51)25-57(34)46(61)42(28(2)3)55-47(62)64-48(4,5)6/h8-10,12-13,15-18,21-22,28,32-34,37,42,52-53H,7,11,14,19-20,23-27H2,1-6H3,(H,55,62)/t32-,33-,34-,37-,42-/m0/s1
InChIKeyKKZAYCNMQRGRKC-FUMXQJSQSA-N
MW886.03 g/mol
LogP7.60
Rot. Bonds15

About Benzyl 2-[[(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]amino]acetate

Benzyl 2-[[(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]amino]acetate (PubChem CID 138622417) has the molecular formula C48H58F3N7O6 and a molecular weight of 886.03 g/mol. Its IUPAC name is benzyl 2-[[(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]amino]acetate.

Molecular Properties

Compound NameBenzyl 2-[[(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]amino]acetate
PubChem CID138622417
Molecular FormulaC48H58F3N7O6
Molecular Weight886.03 g/mol
Exact Mass885.44
IUPAC Namebenzyl 2-[[(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]amino]acetate
SMILESCC[C@H](NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C48H58F3N7O6/c1-7-37(52-24-41(59)63-27-29-12-9-8-10-13-29)45(60)56-19-11-14-33(56)23-36-35-17-15-30(49)21-38(35)53-43(36)44-54-39-22-31(50)16-18-40(39)58(44)26-34-20-32(51)25-57(34)46(61)42(28(2)3)55-47(62)64-48(4,5)6/h8-10,12-13,15-18,21-22,28,32-34,37,42,52-53H,7,11,14,19-20,23-27H2,1-6H3,(H,55,62)/t32-,33-,34-,37-,42-/m0/s1
InChIKeyKKZAYCNMQRGRKC-FUMXQJSQSA-N
XLogP7.60
TPSA150.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.03
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze Benzyl 2-[[(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]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Benzyl 2-[[(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]amino]acetate?
The IUPAC name of Benzyl 2-[[(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]amino]acetate (CID 138622417) is benzyl 2-[[(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]amino]acetate.
What is the SMILES notation for Benzyl 2-[[(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]amino]acetate?
The canonical SMILES for Benzyl 2-[[(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]amino]acetate is CC[C@H](NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]c2cc(F)ccc12.
What is the InChIKey of Benzyl 2-[[(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]amino]acetate?
The InChIKey is KKZAYCNMQRGRKC-FUMXQJSQSA-N. The full InChI is InChI=1S/C48H58F3N7O6/c1-7-37(52-24-41(59)63-27-29-12-9-8-10-13-29)45(60)56-19-11-14-33(56)23-36-35-17-15-30(49)21-38(35)53-43(36)44-54-39-22-31(50)16-18-40(39)58(44)26-34-20-32(51)25-57(34)46(61)42(28(2)3)55-47(62)64-48(4,5)6/h8-10,12-13,15-18,21-22,28,32-34,37,42,52-53H,7,11,14,19-20,23-27H2,1-6H3,(H,55,62)/t32-,33-,34-,37-,42-/m0/s1.
What are the key properties of Benzyl 2-[[(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]amino]acetate?
Benzyl 2-[[(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]amino]acetate has a molecular weight of 886.03 g/mol, XLogP of 7.60, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 2-[[(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]amino]acetate is sourced from PubChem (CID 138622417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).