tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

C42H46FN7O5 — CID 67682467

IUPACtert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3c(F)c(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)OC(C)(C)C)nc65)c4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C42H46FN7O5/c1-22(2)34(48-40(52)54-6)39(51)49-19-7-9-31(49)37-45-30-18-16-27-28(36(30)47-37)15-14-25(33(27)43)23-11-13-26-24(21-23)12-17-29-35(26)46-38(44-29)32-10-8-20-50(32)41(53)55-42(3,4)5/h11-18,21-22,31-32,34H,7-10,19-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)/t31-,32-,34-/m0/s1
InChIKeyWZPPCVRIGOHQQB-HSRBSRBISA-N
MW747.87 g/mol
LogP8.67
Rot. Bonds6

About tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67682467) has the molecular formula C42H46FN7O5 and a molecular weight of 747.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67682467
Molecular FormulaC42H46FN7O5
Molecular Weight747.87 g/mol
Exact Mass747.35
IUPAC Nametert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3c(F)c(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)OC(C)(C)C)nc65)c4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C42H46FN7O5/c1-22(2)34(48-40(52)54-6)39(51)49-19-7-9-31(49)37-45-30-18-16-27-28(36(30)47-37)15-14-25(33(27)43)23-11-13-26-24(21-23)12-17-29-35(26)46-38(44-29)32-10-8-20-50(32)41(53)55-42(3,4)5/h11-18,21-22,31-32,34H,7-10,19-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)/t31-,32-,34-/m0/s1
InChIKeyWZPPCVRIGOHQQB-HSRBSRBISA-N
XLogP8.67
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 67682467) is tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3c(F)c(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)OC(C)(C)C)nc65)c4)ccc32)[nH]1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WZPPCVRIGOHQQB-HSRBSRBISA-N. The full InChI is InChI=1S/C42H46FN7O5/c1-22(2)34(48-40(52)54-6)39(51)49-19-7-9-31(49)37-45-30-18-16-27-28(36(30)47-37)15-14-25(33(27)43)23-11-13-26-24(21-23)12-17-29-35(26)46-38(44-29)32-10-8-20-50(32)41(53)55-42(3,4)5/h11-18,21-22,31-32,34H,7-10,19-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)/t31-,32-,34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 747.87 g/mol, XLogP of 8.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67682467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).