methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H54N8O6 — CID 70988996

About methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70988996) has the molecular formula C40H54N8O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70988996
• Molecular Formula: C40H54N8O6
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.42
• IUPAC Name: methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)[C@H](NC5OCO5)C(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C)C(C)C
• InChI: InChI=1S/C40H54N8O6/c1-21(2)31(45-37(49)33(23(5)6)47-39(51)52-9)35-41-18-29(43-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-19-42-36(44-30)32(22(3)4)46-38(50)34(24(7)8)48-40-53-20-54-40/h10-19,21-24,31-34,40,48H,20H2,1-9H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)(H,47,51)/t31-,32-,33+,34+/m0/s1
• InChIKey: CDYYIXZGXNKMEJ-PSWJWLENSA-N
• XLogP: 6.04
• TPSA: 184.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70988996) is methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)[C@H](NC5OCO5)C(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CDYYIXZGXNKMEJ-PSWJWLENSA-N. The full InChI is InChI=1S/C40H54N8O6/c1-21(2)31(45-37(49)33(23(5)6)47-39(51)52-9)35-41-18-29(43-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-19-42-36(44-30)32(22(3)4)46-38(50)34(24(7)8)48-40-53-20-54-40/h10-19,21-24,31-34,40,48H,20H2,1-9H3,(H,41,43)(H,42,44)(H,45,49)(H,46,50)(H,47,51)/t31-,32-,33+,34+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 742.92 g/mol, XLogP of 6.04, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70988996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).