methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H48N6O8 — CID 56646577

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56646577) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56646577
• Molecular Formula: C42H48N6O8
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)oc5c4)cc3)cc2o1)C(C)C
• InChI: InChI=1S/C42H48N6O8/c1-23(2)35(45-41(51)53-5)39(49)47-19-7-9-31(47)37-43-29-17-15-27(21-33(29)55-37)25-11-13-26(14-12-25)28-16-18-30-34(22-28)56-38(44-30)32-10-8-20-48(32)40(50)36(24(3)4)46-42(52)54-6/h11-18,21-24,31-32,35-36H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-/m0/s1
• InChIKey: WZLZALKCFITPFA-VOIOCNMVSA-N
• XLogP: 7.39
• TPSA: 169.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56646577) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)oc5c4)cc3)cc2o1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WZLZALKCFITPFA-VOIOCNMVSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-23(2)35(45-41(51)53-5)39(49)47-19-7-9-31(47)37-43-29-17-15-27(21-33(29)55-37)25-11-13-26(14-12-25)28-16-18-30-34(22-28)56-38(44-30)32-10-8-20-48(32)40(50)36(24(3)4)46-42(52)54-6/h11-18,21-24,31-32,35-36H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.88 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56646577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).