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

C37H41N7O5 — CID 67682000

About methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (PubChem CID 67682000) has the molecular formula C37H41N7O5 and a molecular weight of 663.78 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• PubChem CID: 67682000
• Molecular Formula: C37H41N7O5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.32
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7)nc65)c4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C37H41N7O5/c1-21(2)31(43-36(46)47-3)35(45)44-20-37(48-15-16-49-37)18-30(44)34-39-19-29(41-34)23-8-6-22(7-9-23)24-10-12-26-25(17-24)11-13-27-32(26)42-33(40-27)28-5-4-14-38-28/h6-13,17,19,21,28,30-31,38H,4-5,14-16,18,20H2,1-3H3,(H,39,41)(H,40,42)(H,43,46)/t28-,30-,31-/m0/s1
• InChIKey: WGVFNVBPAPLXHZ-ASVWTAOFSA-N
• XLogP: 5.59
• TPSA: 146.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	5.59
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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (CID 67682000) is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7)nc65)c4)cc3)[nH]1)OCCO2)C(C)C.

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

The InChIKey is WGVFNVBPAPLXHZ-ASVWTAOFSA-N. The full InChI is InChI=1S/C37H41N7O5/c1-21(2)31(43-36(46)47-3)35(45)44-20-37(48-15-16-49-37)18-30(44)34-39-19-29(41-34)23-8-6-22(7-9-23)24-10-12-26-25(17-24)11-13-27-32(26)42-33(40-27)28-5-4-14-38-28/h6-13,17,19,21,28,30-31,38H,4-5,14-16,18,20H2,1-3H3,(H,39,41)(H,40,42)(H,43,46)/t28-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate has a molecular weight of 663.78 g/mol, XLogP of 5.59, 7 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-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67682000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).