[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

C50H46N8O6 — CID 67530638

IUPAC[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCc1c(-c2ccc3nc([C@@H]4C[C@H]5CC5N4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]c3c2)ccc(-c2ccc3nc([C@@H]4C[C@H]5CC5N4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]c3c2)c1C
InChIInChI=1S/C50H46N8O6/c1-25-26(2)34(30-14-18-36-38(20-30)54-46(52-36)42-24-32-22-40(32)58(42)48(60)44(56-50(63)64)28-11-7-4-8-12-28)16-15-33(25)29-13-17-35-37(19-29)53-45(51-35)41-23-31-21-39(31)57(41)47(59)43(55-49(61)62)27-9-5-3-6-10-27/h3-20,31-32,39-44,55-56H,21-24H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t31-,32-,39?,40?,41+,42+,43-,44-/m1/s1
InChIKeyRSVMEJKARHSCDL-BVDXYRSTSA-N
MW854.97 g/mol
LogP8.73
Rot. Bonds10

About [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67530638) 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-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID67530638
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-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCc1c(-c2ccc3nc([C@@H]4C[C@H]5CC5N4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]c3c2)ccc(-c2ccc3nc([C@@H]4C[C@H]5CC5N4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]c3c2)c1C
InChIInChI=1S/C50H46N8O6/c1-25-26(2)34(30-14-18-36-38(20-30)54-46(52-36)42-24-32-22-40(32)58(42)48(60)44(56-50(63)64)28-11-7-4-8-12-28)16-15-33(25)29-13-17-35-37(19-29)53-45(51-35)41-23-31-21-39(31)57(41)47(59)43(55-49(61)62)27-9-5-3-6-10-27/h3-20,31-32,39-44,55-56H,21-24H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t31-,32-,39?,40?,41+,42+,43-,44-/m1/s1
InChIKeyRSVMEJKARHSCDL-BVDXYRSTSA-N
XLogP8.73
TPSA196.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 58.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67530638) is [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid is Cc1c(-c2ccc3nc([C@@H]4C[C@H]5CC5N4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]c3c2)ccc(-c2ccc3nc([C@@H]4C[C@H]5CC5N4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]c3c2)c1C.
What is the InChIKey of [(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is RSVMEJKARHSCDL-BVDXYRSTSA-N. The full InChI is InChI=1S/C50H46N8O6/c1-25-26(2)34(30-14-18-36-38(20-30)54-46(52-36)42-24-32-22-40(32)58(42)48(60)44(56-50(63)64)28-11-7-4-8-12-28)16-15-33(25)29-13-17-35-37(19-29)53-45(51-35)41-23-31-21-39(31)57(41)47(59)43(55-49(61)62)27-9-5-3-6-10-27/h3-20,31-32,39-44,55-56H,21-24H2,1-2H3,(H,51,53)(H,52,54)(H,61,62)(H,63,64)/t31-,32-,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-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?
[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(3S,5R)-2-[(2R)-2-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 854.97 g/mol, XLogP of 8.73, 10 rotatable bonds, 6 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-(carboxyamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2,3-dimethylphenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67530638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).