methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55FN10O6 — CID 58226635

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccnc(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H55FN10O6/c1-24(2)38(52-44(59)61-5)42(57)54-19-7-9-35(54)40-48-29-13-11-26(21-31(29)50-40)33-15-16-34(56(33)28-17-18-47-37(46)23-28)27-12-14-30-32(22-27)51-41(49-30)36-10-8-20-55(36)43(58)39(25(3)4)53-45(60)62-6/h11-14,17-18,21-25,33-36,38-39H,7-10,15-16,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t33-,34-,35+,36+,38+,39+/m1/s1
InChIKeyXORJJUQMBCUMCJ-FEGCUPJESA-N
MW851.00 g/mol
LogP7.14
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58226635) has the molecular formula C45H55FN10O6 and a molecular weight of 851.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58226635
Molecular FormulaC45H55FN10O6
Molecular Weight851.00 g/mol
Exact Mass850.43
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccnc(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H55FN10O6/c1-24(2)38(52-44(59)61-5)42(57)54-19-7-9-35(54)40-48-29-13-11-26(21-31(29)50-40)33-15-16-34(56(33)28-17-18-47-37(46)23-28)27-12-14-30-32(22-27)51-41(49-30)36-10-8-20-55(36)43(58)39(25(3)4)53-45(60)62-6/h11-14,17-18,21-25,33-36,38-39H,7-10,15-16,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t33-,34-,35+,36+,38+,39+/m1/s1
InChIKeyXORJJUQMBCUMCJ-FEGCUPJESA-N
XLogP7.14
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58226635) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccnc(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XORJJUQMBCUMCJ-FEGCUPJESA-N. The full InChI is InChI=1S/C45H55FN10O6/c1-24(2)38(52-44(59)61-5)42(57)54-19-7-9-35(54)40-48-29-13-11-26(21-31(29)50-40)33-15-16-34(56(33)28-17-18-47-37(46)23-28)27-12-14-30-32(22-27)51-41(49-30)36-10-8-20-55(36)43(58)39(25(3)4)53-45(60)62-6/h11-14,17-18,21-25,33-36,38-39H,7-10,15-16,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t33-,34-,35+,36+,38+,39+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.00 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58226635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).