methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C45H51N7O6 — CID 58348614

IUPACmethyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)c(C#N)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H51N7O6/c1-25(2)32(22-40(53)57-5)44(55)51-17-7-9-38(51)42-47-34-15-12-28(20-36(34)49-42)27-11-14-31(30(19-27)24-46)29-13-16-35-37(21-29)50-43(48-35)39-10-8-18-52(39)45(56)33(26(3)4)23-41(54)58-6/h11-16,19-21,25-26,32-33,38-39H,7-10,17-18,22-23H2,1-6H3,(H,47,49)(H,48,50)/t32-,33-,38-,39-/m0/s1
InChIKeyVAFVUWAMRVCCTB-RLNJFOADSA-N
MW785.95 g/mol
LogP7.64
Rot. Bonds12

About methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58348614) has the molecular formula C45H51N7O6 and a molecular weight of 785.95 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID58348614
Molecular FormulaC45H51N7O6
Molecular Weight785.95 g/mol
Exact Mass785.39
IUPAC Namemethyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)c(C#N)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H51N7O6/c1-25(2)32(22-40(53)57-5)44(55)51-17-7-9-38(51)42-47-34-15-12-28(20-36(34)49-42)27-11-14-31(30(19-27)24-46)29-13-16-35-37(21-29)50-43(48-35)39-10-8-18-52(39)45(56)33(26(3)4)23-41(54)58-6/h11-16,19-21,25-26,32-33,38-39H,7-10,17-18,22-23H2,1-6H3,(H,47,49)(H,48,50)/t32-,33-,38-,39-/m0/s1
InChIKeyVAFVUWAMRVCCTB-RLNJFOADSA-N
XLogP7.64
TPSA174.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.95
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58348614) is methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c5c4)c(C#N)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is VAFVUWAMRVCCTB-RLNJFOADSA-N. The full InChI is InChI=1S/C45H51N7O6/c1-25(2)32(22-40(53)57-5)44(55)51-17-7-9-38(51)42-47-34-15-12-28(20-36(34)49-42)27-11-14-31(30(19-27)24-46)29-13-16-35-37(21-29)50-43(48-35)39-10-8-18-52(39)45(56)33(26(3)4)23-41(54)58-6/h11-16,19-21,25-26,32-33,38-39H,7-10,17-18,22-23H2,1-6H3,(H,47,49)(H,48,50)/t32-,33-,38-,39-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 785.95 g/mol, XLogP of 7.64, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[6-[3-cyano-4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58348614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).