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

C39H42N6O5 — CID 71255601

IUPAC2-[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
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(-c3ccc(-c4ccc5c(c4)OCCc4[nH]c(C6CCCN6C(=O)O)nc4-5)cc3)cc2[nH]1
InChIInChI=1S/C39H42N6O5/c1-39(2,3)50-37(46)43-28-7-4-6-26(28)35-40-29-16-14-24(20-31(29)42-35)22-9-11-23(12-10-22)25-13-15-27-33(21-25)49-19-17-30-34(27)44-36(41-30)32-8-5-18-45(32)38(47)48/h9-16,20-21,26,28,32H,4-8,17-19H2,1-3H3,(H,40,42)(H,41,44)(H,43,46)(H,47,48)/t26-,28-,32?/m0/s1
InChIKeyIFXRBFHBWIUWGV-SXNBFZGNSA-N
MW674.80 g/mol
LogP8.20
Rot. Bonds5

About 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

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 (PubChem CID 71255601) has the molecular formula C39H42N6O5 and a molecular weight of 674.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71255601
Molecular FormulaC39H42N6O5
Molecular Weight674.80 g/mol
Exact Mass674.32
IUPAC Name2-[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
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(-c3ccc(-c4ccc5c(c4)OCCc4[nH]c(C6CCCN6C(=O)O)nc4-5)cc3)cc2[nH]1
InChIInChI=1S/C39H42N6O5/c1-39(2,3)50-37(46)43-28-7-4-6-26(28)35-40-29-16-14-24(20-31(29)42-35)22-9-11-23(12-10-22)25-13-15-27-33(21-25)49-19-17-30-34(27)44-36(41-30)32-8-5-18-45(32)38(47)48/h9-16,20-21,26,28,32H,4-8,17-19H2,1-3H3,(H,40,42)(H,41,44)(H,43,46)(H,47,48)/t26-,28-,32?/m0/s1
InChIKeyIFXRBFHBWIUWGV-SXNBFZGNSA-N
XLogP8.20
TPSA145.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[8-[4-[2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]oxazol-2-yl]pyrrolidine-1-carboxylic acid
CID 71255655
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
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 N-[(1R,2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
CID 123334952
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
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 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
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-[12-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 46892764
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
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
N-tert-butyl-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 141292306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(-c3ccc(-c4ccc5c(c4)OCCc4[nH]c(C6CCCN6C(=O)O)nc4-5)cc3)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is IFXRBFHBWIUWGV-SXNBFZGNSA-N. The full InChI is InChI=1S/C39H42N6O5/c1-39(2,3)50-37(46)43-28-7-4-6-26(28)35-40-29-16-14-24(20-31(29)42-35)22-9-11-23(12-10-22)25-13-15-27-33(21-25)49-19-17-30-34(27)44-36(41-30)32-8-5-18-45(32)38(47)48/h9-16,20-21,26,28,32H,4-8,17-19H2,1-3H3,(H,40,42)(H,41,44)(H,43,46)(H,47,48)/t26-,28-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.80 g/mol, XLogP of 8.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71255601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).