tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C43H51N9O5 — CID 59237053

IUPACtert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CCN([C@@H](C(=O)N2CCC[C@H]2c2nc3ccc(C(=O)CNC(=O)c4cccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc45)cc3[nH]2)c2ccccc2)CC1
InChIInChI=1S/C43H51N9O5/c1-43(2,3)57-42(56)52-20-10-16-34(52)39-46-31-14-8-13-29(36(31)48-39)40(54)44-26-35(53)28-17-18-30-32(25-28)47-38(45-30)33-15-9-19-51(33)41(55)37(27-11-6-5-7-12-27)50-23-21-49(4)22-24-50/h5-8,11-14,17-18,25,33-34,37H,9-10,15-16,19-24,26H2,1-4H3,(H,44,54)(H,45,47)(H,46,48)/t33-,34-,37+/m0/s1
InChIKeyNTAPJHNVAOMBFZ-QNTLFUKKSA-N
MW773.94 g/mol
LogP5.78
Rot. Bonds9

About tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59237053) has the molecular formula C43H51N9O5 and a molecular weight of 773.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59237053
Molecular FormulaC43H51N9O5
Molecular Weight773.94 g/mol
Exact Mass773.40
IUPAC Nametert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN1CCN([C@@H](C(=O)N2CCC[C@H]2c2nc3ccc(C(=O)CNC(=O)c4cccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc45)cc3[nH]2)c2ccccc2)CC1
InChIInChI=1S/C43H51N9O5/c1-43(2,3)57-42(56)52-20-10-16-34(52)39-46-31-14-8-13-29(36(31)48-39)40(54)44-26-35(53)28-17-18-30-32(25-28)47-38(45-30)33-15-9-19-51(33)41(55)37(27-11-6-5-7-12-27)50-23-21-49(4)22-24-50/h5-8,11-14,17-18,25,33-34,37H,9-10,15-16,19-24,26H2,1-4H3,(H,44,54)(H,45,47)(H,46,48)/t33-,34-,37+/m0/s1
InChIKeyNTAPJHNVAOMBFZ-QNTLFUKKSA-N
XLogP5.78
TPSA159.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59237053) is tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CN1CCN([C@@H](C(=O)N2CCC[C@H]2c2nc3ccc(C(=O)CNC(=O)c4cccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc45)cc3[nH]2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NTAPJHNVAOMBFZ-QNTLFUKKSA-N. The full InChI is InChI=1S/C43H51N9O5/c1-43(2,3)57-42(56)52-20-10-16-34(52)39-46-31-14-8-13-29(36(31)48-39)40(54)44-26-35(53)28-17-18-30-32(25-28)47-38(45-30)33-15-9-19-51(33)41(55)37(27-11-6-5-7-12-27)50-23-21-49(4)22-24-50/h5-8,11-14,17-18,25,33-34,37H,9-10,15-16,19-24,26H2,1-4H3,(H,44,54)(H,45,47)(H,46,48)/t33-,34-,37+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 773.94 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59237053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).