methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H49N9O6 — CID 155531370

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H49N9O6/c1-26(2)39(52-45(58)60-4)51-43(56)54-21-9-13-37(54)41-47-33-19-18-31(24-34(33)48-41)29-14-15-30-23-32(17-16-28(30)22-29)35-25-46-40(49-35)36-12-8-20-53(36)42(55)38(50-44(57)59-3)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,46,49)(H,47,48)(H,50,57)(H,51,56)(H,52,58)/t36-,37-,38+,39-/m0/s1
InChIKeyOEVKBCXAOXQRTD-RUPCYPOASA-N
MW811.94 g/mol
LogP7.72
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155531370) has the molecular formula C45H49N9O6 and a molecular weight of 811.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID155531370
Molecular FormulaC45H49N9O6
Molecular Weight811.94 g/mol
Exact Mass811.38
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H49N9O6/c1-26(2)39(52-45(58)60-4)51-43(56)54-21-9-13-37(54)41-47-33-19-18-31(24-34(33)48-41)29-14-15-30-23-32(17-16-28(30)22-29)35-25-46-40(49-35)36-12-8-20-53(36)42(55)38(50-44(57)59-3)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,46,49)(H,47,48)(H,50,57)(H,51,56)(H,52,58)/t36-,37-,38+,39-/m0/s1
InChIKeyOEVKBCXAOXQRTD-RUPCYPOASA-N
XLogP7.72
TPSA186.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 155531370) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is OEVKBCXAOXQRTD-RUPCYPOASA-N. The full InChI is InChI=1S/C45H49N9O6/c1-26(2)39(52-45(58)60-4)51-43(56)54-21-9-13-37(54)41-47-33-19-18-31(24-34(33)48-41)29-14-15-30-23-32(17-16-28(30)22-29)35-25-46-40(49-35)36-12-8-20-53(36)42(55)38(50-44(57)59-3)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,46,49)(H,47,48)(H,50,57)(H,51,56)(H,52,58)/t36-,37-,38+,39-/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 811.94 g/mol, XLogP of 7.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155531370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).