tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C41H47N7O8 — CID 58384798

IUPACtert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CNC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)ccc1C)c1ccccc1
InChIInChI=1S/C41H47N7O8/c1-24-15-16-26(21-29(24)45-37(51)32-14-10-19-47(32)38(52)34(46-39(53)55-5)25-11-7-6-8-12-25)33(49)23-42-36(50)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(54)56-41(2,3)4/h6-8,11-12,15-18,21-22,31-32,34H,9-10,13-14,19-20,23H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,53)/t31-,32-,34+/m0/s1
InChIKeySDXOSNHYCYRQPA-VDCPHJTRSA-N
MW765.87 g/mol
LogP5.58
Rot. Bonds10

About tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384798) has the molecular formula C41H47N7O8 and a molecular weight of 765.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384798
Molecular FormulaC41H47N7O8
Molecular Weight765.87 g/mol
Exact Mass765.35
IUPAC Nametert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CNC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)ccc1C)c1ccccc1
InChIInChI=1S/C41H47N7O8/c1-24-15-16-26(21-29(24)45-37(51)32-14-10-19-47(32)38(52)34(46-39(53)55-5)25-11-7-6-8-12-25)33(49)23-42-36(50)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(54)56-41(2,3)4/h6-8,11-12,15-18,21-22,31-32,34H,9-10,13-14,19-20,23H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,53)/t31-,32-,34+/m0/s1
InChIKeySDXOSNHYCYRQPA-VDCPHJTRSA-N
XLogP5.58
TPSA192.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.87
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59449966
tert-butyl (2S)-2-[6-[2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384623
tert-butyl (2S)-2-[6-(2-chloroacetyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237071
methyl N-[(1R)-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 52950444
methyl N-[(1R)-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67949565
methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 53377999
methyl N-[(2S)-1-[(2S)-2-[[5-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893668
methyl N-[(1S)-2-[(2S)-2-[6-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71474562
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58316190
methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70642387
tert-butyl 2-[6-[[N-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540403
methyl N-[1-(4-fluorophenyl)-2-[2-[6-[4-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123171081

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384798) is tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CNC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)ccc1C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SDXOSNHYCYRQPA-VDCPHJTRSA-N. The full InChI is InChI=1S/C41H47N7O8/c1-24-15-16-26(21-29(24)45-37(51)32-14-10-19-47(32)38(52)34(46-39(53)55-5)25-11-7-6-8-12-25)33(49)23-42-36(50)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(54)56-41(2,3)4/h6-8,11-12,15-18,21-22,31-32,34H,9-10,13-14,19-20,23H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,53)/t31-,32-,34+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 765.87 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).