[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid

C63H76F2N10O6 — CID 87082839

IUPAC[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid
SMILESCC1C[C@H](c2ccc3nc(C4CCCN4C(=O)C(NC(=O)O)C4CCCCC4)[nH]c3c2)N(c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)[C@]1(C)c1ccc2nc(C3CCCN3C(=O)[C@@H](NC(=O)O)C3CCCCC3)[nH]c2c1
InChIInChI=1S/C63H76F2N10O6/c1-37-32-53(42-22-24-47-49(33-42)68-57(66-47)51-20-12-28-73(51)59(76)54(70-61(78)79)40-16-8-4-9-17-40)75(44-35-45(64)56(46(65)36-44)72-30-26-39(27-31-72)38-14-6-3-7-15-38)63(37,2)43-23-25-48-50(34-43)69-58(67-48)52-21-13-29-74(52)60(77)55(71-62(80)81)41-18-10-5-11-19-41/h3,6-7,14-15,22-25,33-37,39-41,51-55,70-71H,4-5,8-13,16-21,26-32H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t37?,51?,52?,53-,54?,55+,63+/m1/s1
InChIKeyWDOJPQQWUNIZEE-VCLJGKRWSA-N
MW1107.36 g/mol
LogP12.36
Rot. Bonds13

About [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid

[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid (PubChem CID 87082839) has the molecular formula C63H76F2N10O6 and a molecular weight of 1107.36 g/mol. Its IUPAC name is [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid
PubChem CID87082839
Molecular FormulaC63H76F2N10O6
Molecular Weight1107.36 g/mol
Exact Mass1106.59
IUPAC Name[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid
SMILESCC1C[C@H](c2ccc3nc(C4CCCN4C(=O)C(NC(=O)O)C4CCCCC4)[nH]c3c2)N(c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)[C@]1(C)c1ccc2nc(C3CCCN3C(=O)[C@@H](NC(=O)O)C3CCCCC3)[nH]c2c1
InChIInChI=1S/C63H76F2N10O6/c1-37-32-53(42-22-24-47-49(33-42)68-57(66-47)51-20-12-28-73(51)59(76)54(70-61(78)79)40-16-8-4-9-17-40)75(44-35-45(64)56(46(65)36-44)72-30-26-39(27-31-72)38-14-6-3-7-15-38)63(37,2)43-23-25-48-50(34-43)69-58(67-48)52-21-13-29-74(52)60(77)55(71-62(80)81)41-18-10-5-11-19-41/h3,6-7,14-15,22-25,33-37,39-41,51-55,70-71H,4-5,8-13,16-21,26-32H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t37?,51?,52?,53-,54?,55+,63+/m1/s1
InChIKeyWDOJPQQWUNIZEE-VCLJGKRWSA-N
XLogP12.36
TPSA203.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.36
LogP ≤ 512.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid (CID 87082839) is [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid is CC1C[C@H](c2ccc3nc(C4CCCN4C(=O)C(NC(=O)O)C4CCCCC4)[nH]c3c2)N(c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)[C@]1(C)c1ccc2nc(C3CCCN3C(=O)[C@@H](NC(=O)O)C3CCCCC3)[nH]c2c1.
What is the InChIKey of [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid?
The InChIKey is WDOJPQQWUNIZEE-VCLJGKRWSA-N. The full InChI is InChI=1S/C63H76F2N10O6/c1-37-32-53(42-22-24-47-49(33-42)68-57(66-47)51-20-12-28-73(51)59(76)54(70-61(78)79)40-16-8-4-9-17-40)75(44-35-45(64)56(46(65)36-44)72-30-26-39(27-31-72)38-14-6-3-7-15-38)63(37,2)43-23-25-48-50(34-43)69-58(67-48)52-21-13-29-74(52)60(77)55(71-62(80)81)41-18-10-5-11-19-41/h3,6-7,14-15,22-25,33-37,39-41,51-55,70-71H,4-5,8-13,16-21,26-32H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t37?,51?,52?,53-,54?,55+,63+/m1/s1.
What are the key properties of [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid?
[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid has a molecular weight of 1107.36 g/mol, XLogP of 12.36, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-cyclohexylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamic acid is sourced from PubChem (CID 87082839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).