methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C36H41F3N8O6 — CID 58449849

IUPACmethyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC(F)(F)F)NC(=O)OC)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C36H41F3N8O6/c1-4-23(44-34(50)52-2)32(48)46-15-5-7-28(46)30-40-19-27(43-30)21-11-9-20(10-12-21)22-13-14-24-25(17-22)42-31(41-24)29-8-6-16-47(29)33(49)26(18-36(37,38)39)45-35(51)53-3/h9-14,17,19,23,26,28-29H,4-8,15-16,18H2,1-3H3,(H,40,43)(H,41,42)(H,44,50)(H,45,51)/t23-,26-,28-,29-/m0/s1
InChIKeyJTJNWVRKDKJHFY-QACLQDTKSA-N
MW738.77 g/mol
LogP5.76
Rot. Bonds10

About methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58449849) has the molecular formula C36H41F3N8O6 and a molecular weight of 738.77 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID58449849
Molecular FormulaC36H41F3N8O6
Molecular Weight738.77 g/mol
Exact Mass738.31
IUPAC Namemethyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC(F)(F)F)NC(=O)OC)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C36H41F3N8O6/c1-4-23(44-34(50)52-2)32(48)46-15-5-7-28(46)30-40-19-27(43-30)21-11-9-20(10-12-21)22-13-14-24-25(17-22)42-31(41-24)29-8-6-16-47(29)33(49)26(18-36(37,38)39)45-35(51)53-3/h9-14,17,19,23,26,28-29H,4-8,15-16,18H2,1-3H3,(H,40,43)(H,41,42)(H,44,50)(H,45,51)/t23-,26-,28-,29-/m0/s1
InChIKeyJTJNWVRKDKJHFY-QACLQDTKSA-N
XLogP5.76
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58449849) is methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](CC(F)(F)F)NC(=O)OC)[nH]c4c3)cc2)[nH]1.
What is the InChIKey of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is JTJNWVRKDKJHFY-QACLQDTKSA-N. The full InChI is InChI=1S/C36H41F3N8O6/c1-4-23(44-34(50)52-2)32(48)46-15-5-7-28(46)30-40-19-27(43-30)21-11-9-20(10-12-21)22-13-14-24-25(17-22)42-31(41-24)29-8-6-16-47(29)33(49)26(18-36(37,38)39)45-35(51)53-3/h9-14,17,19,23,26,28-29H,4-8,15-16,18H2,1-3H3,(H,40,43)(H,41,42)(H,44,50)(H,45,51)/t23-,26-,28-,29-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 738.77 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58449849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).