methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H55N7O7 — CID 53482508

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53482508) has the molecular formula C46H55N7O7 and a molecular weight of 817.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53482508
• Molecular Formula: C46H55N7O7
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.42
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5oc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H55N7O7/c1-25(2)39(50-45(56)58-7)43(54)52-23-27(5)19-36(52)41-47-22-35(48-41)32-15-13-30(14-16-32)29-9-11-31(12-10-29)33-17-18-38-34(21-33)49-42(60-38)37-20-28(6)24-53(37)44(55)40(26(3)4)51-46(57)59-8/h9-18,21-22,25-28,36-37,39-40H,19-20,23-24H2,1-8H3,(H,47,48)(H,50,56)(H,51,57)/t27-,28-,36-,37-,39-,40-/m0/s1
• InChIKey: VHGBYJRGBRDHBS-XVHXLYFLSA-N
• XLogP: 8.13
• TPSA: 171.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53482508) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5oc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VHGBYJRGBRDHBS-XVHXLYFLSA-N. The full InChI is InChI=1S/C46H55N7O7/c1-25(2)39(50-45(56)58-7)43(54)52-23-27(5)19-36(52)41-47-22-35(48-41)32-15-13-30(14-16-32)29-9-11-31(12-10-29)33-17-18-38-34(21-33)49-42(60-38)37-20-28(6)24-53(37)44(55)40(26(3)4)51-46(57)59-8/h9-18,21-22,25-28,36-37,39-40H,19-20,23-24H2,1-8H3,(H,47,48)(H,50,56)(H,51,57)/t27-,28-,36-,37-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 817.99 g/mol, XLogP of 8.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53482508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).