[1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C60H68F2N10O6 — CID 137455720

About [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 137455720) has the molecular formula C60H68F2N10O6 and a molecular weight of 1063.26 g/mol. Its IUPAC name is [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 137455720
• Molecular Formula: C60H68F2N10O6
• Molecular Weight: 1063.26 g/mol
• Exact Mass: 1062.53
• IUPAC Name: [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc6ccccc6c5)CC4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C60H68F2N10O6/c1-33(2)52(67-59(75)76)57(73)70-24-8-12-50(70)55-63-44-18-16-39(29-46(44)65-55)48-20-21-49(40-17-19-45-47(30-40)66-56(64-45)51-13-9-25-71(51)58(74)53(34(3)4)68-60(77)78-5)72(48)41-31-42(61)54(43(62)32-41)69-26-22-36(23-27-69)38-15-14-35-10-6-7-11-37(35)28-38/h6-7,10-11,14-19,28-34,36,48-53,67H,8-9,12-13,20-27H2,1-5H3,(H,63,65)(H,64,66)(H,68,77)(H,75,76)/t48-,49-,50+,51+,52?,53?/m1/s1
• InChIKey: SBHAXYAZMPVBQZ-BFVQRKPUSA-N
• XLogP: 11.34
• TPSA: 192.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.26
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 137455720) is [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc6ccccc6c5)CC4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is SBHAXYAZMPVBQZ-BFVQRKPUSA-N. The full InChI is InChI=1S/C60H68F2N10O6/c1-33(2)52(67-59(75)76)57(73)70-24-8-12-50(70)55-63-44-18-16-39(29-46(44)65-55)48-20-21-49(40-17-19-45-47(30-40)66-56(64-45)51-13-9-25-71(51)58(74)53(34(3)4)68-60(77)78-5)72(48)41-31-42(61)54(43(62)32-41)69-26-22-36(23-27-69)38-15-14-35-10-6-7-11-37(35)28-38/h6-7,10-11,14-19,28-34,36,48-53,67H,8-9,12-13,20-27H2,1-5H3,(H,63,65)(H,64,66)(H,68,77)(H,75,76)/t48-,49-,50+,51+,52?,53?/m1/s1.

What are the key properties of [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1063.26 g/mol, XLogP of 11.34, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 137455720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).