methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C42H46N8O6 — CID 54761772

IUPACmethyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]c5c4)ccc3c2)[nH]1)C1CC1
InChIInChI=1S/C42H46N8O6/c1-55-41(53)47-35(23-7-8-23)39(51)49-17-3-5-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-6-4-18-50(34)40(52)36(24-9-10-24)48-42(54)56-2/h11-16,19-24,33-36H,3-10,17-18H2,1-2H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
InChIKeyZBRQMZCNYGNDTK-ZYADHFCISA-N
MW758.88 g/mol
LogP6.37
Rot. Bonds10

About methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 54761772) has the molecular formula C42H46N8O6 and a molecular weight of 758.88 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID54761772
Molecular FormulaC42H46N8O6
Molecular Weight758.88 g/mol
Exact Mass758.35
IUPAC Namemethyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]c5c4)ccc3c2)[nH]1)C1CC1
InChIInChI=1S/C42H46N8O6/c1-55-41(53)47-35(23-7-8-23)39(51)49-17-3-5-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-6-4-18-50(34)40(52)36(24-9-10-24)48-42(54)56-2/h11-16,19-24,33-36H,3-10,17-18H2,1-2H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
InChIKeyZBRQMZCNYGNDTK-ZYADHFCISA-N
XLogP6.37
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 54761772) is methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]c5c4)ccc3c2)[nH]1)C1CC1.
What is the InChIKey of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ZBRQMZCNYGNDTK-ZYADHFCISA-N. The full InChI is InChI=1S/C42H46N8O6/c1-55-41(53)47-35(23-7-8-23)39(51)49-17-3-5-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-6-4-18-50(34)40(52)36(24-9-10-24)48-42(54)56-2/h11-16,19-24,33-36H,3-10,17-18H2,1-2H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1.
What are the key properties of methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 758.88 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 54761772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).