methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H57N9O6 — CID 135165705

About methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 135165705) has the molecular formula C45H57N9O6 and a molecular weight of 820.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 135165705
• Molecular Formula: C45H57N9O6
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.44
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)OC(C3CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(C)=O)C(C)C)N3)C2)[nH]1)C(C)C
• InChI: InChI=1S/C45H57N9O6/c1-25(2)38(48-27(5)55)42(56)52-18-11-15-36(52)41-47-24-33(50-41)37-22-31-21-30-20-29(16-17-34(30)54(31)44(60-37)28-12-8-7-9-13-28)32-23-46-40(49-32)35-14-10-19-53(35)43(57)39(26(3)4)51-45(58)59-6/h7-9,12-13,16-17,20-21,23,25-26,33,35-39,44H,10-11,14-15,18-19,22,24H2,1-6H3,(H,46,49)(H,47,50)(H,48,55)(H,51,58)/t33?,35-,36-,37?,38-,39-,44-/m0/s1
• InChIKey: WIQAJVXVRBMNPC-CMGIQNQQSA-N
• XLogP: 5.09
• TPSA: 175.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 135165705) is methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3[C@H](c3ccccc3)OC(C3CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(C)=O)C(C)C)N3)C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WIQAJVXVRBMNPC-CMGIQNQQSA-N. The full InChI is InChI=1S/C45H57N9O6/c1-25(2)38(48-27(5)55)42(56)52-18-11-15-36(52)41-47-24-33(50-41)37-22-31-21-30-20-29(16-17-34(30)54(31)44(60-37)28-12-8-7-9-13-28)32-23-46-40(49-32)35-14-10-19-53(35)43(57)39(26(3)4)51-45(58)59-6/h7-9,12-13,16-17,20-21,23,25-26,33,35-39,44H,10-11,14-15,18-19,22,24H2,1-6H3,(H,46,49)(H,47,50)(H,48,55)(H,51,58)/t33?,35-,36-,37?,38-,39-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.01 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(1S)-3-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-phenyl-3,4-dihydro-1H-[1,3]oxazino[3,4-a]indol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 135165705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).