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

C40H52N6O4 — CID 71283361

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(CCc4ccc5c(c4)CCc4[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc4-5)cc3[nH]2)CCCCC1
InChIInChI=1S/C40H52N6O4/c1-38(2,3)49-36(47)45-40(20-8-7-9-21-40)35-42-29-18-15-26(24-31(29)43-35)13-12-25-14-17-28-27(23-25)16-19-30-33(28)44-34(41-30)32-11-10-22-46(32)37(48)50-39(4,5)6/h14-15,17-18,23-24,32H,7-13,16,19-22H2,1-6H3,(H,41,44)(H,42,43)(H,45,47)/t32-/m0/s1
InChIKeyMHPWYFJVDFFUAE-YTTGMZPUSA-N
MW680.89 g/mol
LogP8.59
Rot. Bonds6

About 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

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 (PubChem CID 71283361) has the molecular formula C40H52N6O4 and a molecular weight of 680.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71283361
Molecular FormulaC40H52N6O4
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1(c2nc3ccc(CCc4ccc5c(c4)CCc4[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc4-5)cc3[nH]2)CCCCC1
InChIInChI=1S/C40H52N6O4/c1-38(2,3)49-36(47)45-40(20-8-7-9-21-40)35-42-29-18-15-26(24-31(29)43-35)13-12-25-14-17-28-27(23-25)16-19-30-33(28)44-34(41-30)32-11-10-22-46(32)37(48)50-39(4,5)6/h14-15,17-18,23-24,32H,7-13,16,19-22H2,1-6H3,(H,41,44)(H,42,43)(H,45,47)/t32-/m0/s1
InChIKeyMHPWYFJVDFFUAE-YTTGMZPUSA-N
XLogP8.59
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 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
methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71283786
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
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 N-[1-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)cyclohexyl]carbamate
CID 123644012
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
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
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 (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706
tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1(c2nc3ccc(CCc4ccc5c(c4)CCc4[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc4-5)cc3[nH]2)CCCCC1.
What is the InChIKey of 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?
The InChIKey is MHPWYFJVDFFUAE-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H52N6O4/c1-38(2,3)49-36(47)45-40(20-8-7-9-21-40)35-42-29-18-15-26(24-31(29)43-35)13-12-25-14-17-28-27(23-25)16-19-30-33(28)44-34(41-30)32-11-10-22-46(32)37(48)50-39(4,5)6/h14-15,17-18,23-24,32H,7-13,16,19-22H2,1-6H3,(H,41,44)(H,42,43)(H,45,47)/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.89 g/mol, XLogP of 8.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71283361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).