tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate

C43H50N6O5 — CID 123359594

IUPACtert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)OCCc5[nH]c([C@@H]7CCCN7C(=O)OC(C)(C)C)nc5-6)cc4)cc3[nH]2)CCCC1
InChIInChI=1S/C43H50N6O5/c1-41(2,3)53-39(50)48-43(20-7-8-21-43)38-45-31-18-16-28(24-33(31)46-38)26-11-13-27(14-12-26)29-15-17-30-35(25-29)52-23-19-32-36(30)47-37(44-32)34-10-9-22-49(34)40(51)54-42(4,5)6/h11-18,24-25,34H,7-10,19-23H2,1-6H3,(H,44,47)(H,45,46)(H,48,50)/t34-/m0/s1
InChIKeyZAWVPFWSRORESE-UMSFTDKQSA-N
MW730.91 g/mol
LogP9.59
Rot. Bonds5

About tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123359594) has the molecular formula C43H50N6O5 and a molecular weight of 730.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID123359594
Molecular FormulaC43H50N6O5
Molecular Weight730.91 g/mol
Exact Mass730.38
IUPAC Nametert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)OCCc5[nH]c([C@@H]7CCCN7C(=O)OC(C)(C)C)nc5-6)cc4)cc3[nH]2)CCCC1
InChIInChI=1S/C43H50N6O5/c1-41(2,3)53-39(50)48-43(20-7-8-21-43)38-45-31-18-16-28(24-33(31)46-38)26-11-13-27(14-12-26)29-15-17-30-35(25-29)52-23-19-32-36(30)47-37(44-32)34-10-9-22-49(34)40(51)54-42(4,5)6/h11-18,24-25,34H,7-10,19-23H2,1-6H3,(H,44,47)(H,45,46)(H,48,50)/t34-/m0/s1
InChIKeyZAWVPFWSRORESE-UMSFTDKQSA-N
XLogP9.59
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[7-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71283228
tert-butyl (2S)-2-[7-[2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 71283361
2-[8-[4-[2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71255601
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71516040
tert-butyl N-[1-[6-[4-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
CID 144540926
tert-butyl N-[1-[6-[4-(4-pyrrolidin-2-yl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)phenyl]-1H-benzimidazol-2-yl]cyclohexyl]carbamate
CID 123288949
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
2-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71283787
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71283052
methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71515513
tert-butyl N-[1-(8-bromo-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl)cyclobutyl]carbamate
CID 123823046
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123359594) is tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)OCCc5[nH]c([C@@H]7CCCN7C(=O)OC(C)(C)C)nc5-6)cc4)cc3[nH]2)CCCC1.
What is the InChIKey of tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZAWVPFWSRORESE-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H50N6O5/c1-41(2,3)53-39(50)48-43(20-7-8-21-43)38-45-31-18-16-28(24-33(31)46-38)26-11-13-27(14-12-26)29-15-17-30-35(25-29)52-23-19-32-36(30)47-37(44-32)34-10-9-22-49(34)40(51)54-42(4,5)6/h11-18,24-25,34H,7-10,19-23H2,1-6H3,(H,44,47)(H,45,46)(H,48,50)/t34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 730.91 g/mol, XLogP of 9.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[8-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123359594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).