methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate

C39H43N7O5 — CID 139299385

About methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (PubChem CID 139299385) has the molecular formula C39H43N7O5 and a molecular weight of 689.82 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• PubChem CID: 139299385
• Molecular Formula: C39H43N7O5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.33
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4cc(-c5ccc(-c6cnc(C7CCCN7)[nH]6)cc5)ccc4c3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C39H43N7O5/c1-23(2)34(45-38(48)49-3)37(47)46-22-39(50-15-16-51-39)19-33(46)36-42-21-32(44-36)29-13-12-27-17-26(10-11-28(27)18-29)24-6-8-25(9-7-24)31-20-41-35(43-31)30-5-4-14-40-30/h6-13,17-18,20-21,23,30,33-34,40H,4-5,14-16,19,22H2,1-3H3,(H,41,43)(H,42,44)(H,45,48)/t30?,33-,34-/m0/s1
• InChIKey: SXNMMRZMNVSKAW-AGQABGQFSA-N
• XLogP: 6.11
• TPSA: 146.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (CID 139299385) is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4cc(-c5ccc(-c6cnc(C7CCCN7)[nH]6)cc5)ccc4c3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The InChIKey is SXNMMRZMNVSKAW-AGQABGQFSA-N. The full InChI is InChI=1S/C39H43N7O5/c1-23(2)34(45-38(48)49-3)37(47)46-22-39(50-15-16-51-39)19-33(46)36-42-21-32(44-36)29-13-12-27-17-26(10-11-28(27)18-29)24-6-8-25(9-7-24)31-20-41-35(43-31)30-5-4-14-40-30/h6-13,17-18,20-21,23,30,33-34,40H,4-5,14-16,19,22H2,1-3H3,(H,41,43)(H,42,44)(H,45,48)/t30?,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate has a molecular weight of 689.82 g/mol, XLogP of 6.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 139299385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).