methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C42H53N9O5 — CID 54759828

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 54759828) has the molecular formula C42H53N9O5 and a molecular weight of 763.94 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 54759828
• Molecular Formula: C42H53N9O5
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.42
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@]6(CCCO6)CN5C(=O)N5CCN(C)CC5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H53N9O5/c1-27(2)36(47-40(53)55-4)39(52)50-17-5-7-34(50)37-43-24-32(45-37)30-12-8-28(9-13-30)29-10-14-31(15-11-29)33-25-44-38(46-33)35-23-42(16-6-22-56-42)26-51(35)41(54)49-20-18-48(3)19-21-49/h8-15,24-25,27,34-36H,5-7,16-23,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)/t34-,35-,36-,42-/m0/s1
• InChIKey: MVLGLXNKFRTIBP-PKKJXMLLSA-N
• XLogP: 5.84
• TPSA: 152.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 54759828) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@]6(CCCO6)CN5C(=O)N5CCN(C)CC5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is MVLGLXNKFRTIBP-PKKJXMLLSA-N. The full InChI is InChI=1S/C42H53N9O5/c1-27(2)36(47-40(53)55-4)39(52)50-17-5-7-34(50)37-43-24-32(45-37)30-12-8-28(9-13-30)29-10-14-31(15-11-29)33-25-44-38(46-33)35-23-42(16-6-22-56-42)26-51(35)41(54)49-20-18-48(3)19-21-49/h8-15,24-25,27,34-36H,5-7,16-23,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)/t34-,35-,36-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 763.94 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-(4-methylpiperazine-1-carbonyl)-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54759828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).