methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen

C51H64N8O6 — CID 160919736

About methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen

methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen (PubChem CID 160919736) has the molecular formula C51H64N8O6 and a molecular weight of 885.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
• PubChem CID: 160919736
• Molecular Formula: C51H64N8O6
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.49
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C51H58N8O6.3H2/c1-6-57(7-2)45(35-12-9-8-10-13-35)49(61)58-23-11-14-42(58)46-52-30-41(55-46)39-22-21-37-26-36(19-20-38(37)27-39)33-15-17-34(18-16-33)40-29-53-47(54-40)43-28-51(64-24-25-65-51)31-59(43)48(60)44(32(3)4)56-50(62)63-5;;;/h8-10,12-13,15-22,26-27,29-30,32,42-45H,6-7,11,14,23-25,28,31H2,1-5H3,(H,52,55)(H,53,54)(H,56,62);3*1H/t42-,43-,44-,45+;;;/m0.../s1
• InChIKey: SRWGJJSWGAOZKF-SBCKCGGHSA-N
• XLogP: 9.17
• TPSA: 158.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.12
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen (CID 160919736) is methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen.

What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(CN6C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO7)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.[H][H].[H][H].[H][H].

What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

The InChIKey is SRWGJJSWGAOZKF-SBCKCGGHSA-N. The full InChI is InChI=1S/C51H58N8O6.3H2/c1-6-57(7-2)45(35-12-9-8-10-13-35)49(61)58-23-11-14-42(58)46-52-30-41(55-46)39-22-21-37-26-36(19-20-38(37)27-39)33-15-17-34(18-16-33)40-29-53-47(54-40)43-28-51(64-24-25-65-51)31-59(43)48(60)44(32(3)4)56-50(62)63-5;;;/h8-10,12-13,15-22,26-27,29-30,32,42-45H,6-7,11,14,23-25,28,31H2,1-5H3,(H,52,55)(H,53,54)(H,56,62);3*1H/t42-,43-,44-,45+;;;/m0.../s1.

What are the key properties of methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen?

methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen has a molecular weight of 885.12 g/mol, XLogP of 9.17, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 160919736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).