methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C50H46N8O6 — CID 59237066

IUPACmethyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O6/c1-63-49(61)55-43(29-9-5-3-6-10-29)47(59)57-39-23-33(39)25-41(57)45-51-35-19-17-31(21-37(35)53-45)27-13-15-28(16-14-27)32-18-20-36-38(22-32)54-46(52-36)42-26-34-24-40(34)58(42)48(60)44(56-50(62)64-2)30-11-7-4-8-12-30/h3-22,33-34,39-44H,23-26H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t33-,34-,39-,40-,41+,42+,43?,44?/m1/s1
InChIKeyNFXNXMGQDAAWLN-RBXLLFEJSA-N
MW854.97 g/mol
LogP8.29
Rot. Bonds10

About methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59237066) has the molecular formula C50H46N8O6 and a molecular weight of 854.97 g/mol. Its IUPAC name is methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59237066
Molecular FormulaC50H46N8O6
Molecular Weight854.97 g/mol
Exact Mass854.35
IUPAC Namemethyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O6/c1-63-49(61)55-43(29-9-5-3-6-10-29)47(59)57-39-23-33(39)25-41(57)45-51-35-19-17-31(21-37(35)53-45)27-13-15-28(16-14-27)32-18-20-36-38(22-32)54-46(52-36)42-26-34-24-40(34)58(42)48(60)44(56-50(62)64-2)30-11-7-4-8-12-30/h3-22,33-34,39-44H,23-26H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t33-,34-,39-,40-,41+,42+,43?,44?/m1/s1
InChIKeyNFXNXMGQDAAWLN-RBXLLFEJSA-N
XLogP8.29
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 59237066) is methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)C(NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is NFXNXMGQDAAWLN-RBXLLFEJSA-N. The full InChI is InChI=1S/C50H46N8O6/c1-63-49(61)55-43(29-9-5-3-6-10-29)47(59)57-39-23-33(39)25-41(57)45-51-35-19-17-31(21-37(35)53-45)27-13-15-28(16-14-27)32-18-20-36-38(22-32)54-46(52-36)42-26-34-24-40(34)58(42)48(60)44(56-50(62)64-2)30-11-7-4-8-12-30/h3-22,33-34,39-44H,23-26H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t33-,34-,39-,40-,41+,42+,43?,44?/m1/s1.
What are the key properties of methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 854.97 g/mol, XLogP of 8.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59237066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).