methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C52H50N8O6 — CID 131967288

IUPACmethyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](c1ccccc1)C(O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)ccc4c3)cc2[nH]1
InChIInChI=1S/C52H50N8O6/c1-65-51(63)57-45(31-11-5-3-6-12-31)49(61)59-25-9-15-43(59)47-53-39-23-21-37(29-41(39)55-47)35-19-17-34-28-36(20-18-33(34)27-35)38-22-24-40-42(30-38)56-48(54-40)44-16-10-26-60(44)50(62)46(58-52(64)66-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27-30,43-46,49,61H,9-10,15-16,25-26H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t43-,44-,45+,46+,49?/m0/s1
InChIKeyAENOKSVZKDPOQA-RQHSGUFASA-N
MW883.02 g/mol
LogP9.24
Rot. Bonds11

About methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 131967288) has the molecular formula C52H50N8O6 and a molecular weight of 883.02 g/mol. Its IUPAC name is methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID131967288
Molecular FormulaC52H50N8O6
Molecular Weight883.02 g/mol
Exact Mass882.39
IUPAC Namemethyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](c1ccccc1)C(O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)ccc4c3)cc2[nH]1
InChIInChI=1S/C52H50N8O6/c1-65-51(63)57-45(31-11-5-3-6-12-31)49(61)59-25-9-15-43(59)47-53-39-23-21-37(29-41(39)55-47)35-19-17-34-28-36(20-18-33(34)27-35)38-22-24-40-42(30-38)56-48(54-40)44-16-10-26-60(44)50(62)46(58-52(64)66-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27-30,43-46,49,61H,9-10,15-16,25-26H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t43-,44-,45+,46+,49?/m0/s1
InChIKeyAENOKSVZKDPOQA-RQHSGUFASA-N
XLogP9.24
TPSA177.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 59.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 131967288) is methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)N[C@H](c1ccccc1)C(O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)ccc4c3)cc2[nH]1.
What is the InChIKey of methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is AENOKSVZKDPOQA-RQHSGUFASA-N. The full InChI is InChI=1S/C52H50N8O6/c1-65-51(63)57-45(31-11-5-3-6-12-31)49(61)59-25-9-15-43(59)47-53-39-23-21-37(29-41(39)55-47)35-19-17-34-28-36(20-18-33(34)27-35)38-22-24-40-42(30-38)56-48(54-40)44-16-10-26-60(44)50(62)46(58-52(64)66-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27-30,43-46,49,61H,9-10,15-16,25-26H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t43-,44-,45+,46+,49?/m0/s1.
What are the key properties of methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 883.02 g/mol, XLogP of 9.24, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-hydroxy-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 131967288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).