[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid

C50H46N8O6 — CID 67530642

IUPAC[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7CC7N6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O6/c1-55(49(61)62)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(2)50(63)64)30-11-7-4-8-12-30/h3-22,33-34,39-44H,23-26H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t33-,34-,39?,40?,41+,42+,43-,44-/m1/s1
InChIKeyHJXPBDMDWPOMIU-OEIIJBMYSA-N
MW854.97 g/mol
LogP8.80
Rot. Bonds10

About [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid

[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid (PubChem CID 67530642) has the molecular formula C50H46N8O6 and a molecular weight of 854.97 g/mol. Its IUPAC name is [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid
PubChem CID67530642
Molecular FormulaC50H46N8O6
Molecular Weight854.97 g/mol
Exact Mass854.35
IUPAC Name[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid
SMILESCN(C(=O)O)[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7CC7N6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C50H46N8O6/c1-55(49(61)62)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(2)50(63)64)30-11-7-4-8-12-30/h3-22,33-34,39-44H,23-26H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t33-,34-,39?,40?,41+,42+,43-,44-/m1/s1
InChIKeyHJXPBDMDWPOMIU-OEIIJBMYSA-N
XLogP8.80
TPSA179.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
CID 71474517
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46234211
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49868745
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870775
methyl N-[(1S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4,4-difluoro-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913104
methyl N-[(1S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 50913397
methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 52950399
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 57339489
methyl N-[(2S)-1-[(2S)-2-[4-fluoro-6-[4-[7-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031885

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid?
The IUPAC name of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid (CID 67530642) is [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid.
What is the SMILES notation for [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid?
The canonical SMILES for [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid is CN(C(=O)O)[C@@H](C(=O)N1C2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7CC7N6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid?
The InChIKey is HJXPBDMDWPOMIU-OEIIJBMYSA-N. The full InChI is InChI=1S/C50H46N8O6/c1-55(49(61)62)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(2)50(63)64)30-11-7-4-8-12-30/h3-22,33-34,39-44H,23-26H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t33-,34-,39?,40?,41+,42+,43-,44-/m1/s1.
What are the key properties of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid?
[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid has a molecular weight of 854.97 g/mol, XLogP of 8.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid is sourced from PubChem (CID 67530642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).