methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50N6O8 — CID 56643852

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-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-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56643852) has the molecular formula C42H50N6O8 and a molecular weight of 766.90 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-5-yl]phenyl]-2,3-dihydro-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-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56643852
• Molecular Formula: C42H50N6O8
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-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]1c1nc2cc(-c3ccc(-c4ccc5c(c4)OC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)N5)cc3)ccc2o1)C(C)C
• InChI: InChI=1S/C42H50N6O8/c1-23(2)35(45-41(51)53-5)39(49)47-19-7-9-31(47)37-43-29-17-15-28(22-34(29)56-37)26-13-11-25(12-14-26)27-16-18-33-30(21-27)44-38(55-33)32-10-8-20-48(32)40(50)36(24(3)4)46-42(52)54-6/h11-18,21-24,31-32,35-37,43H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-,37?/m0/s1
• InChIKey: YIUWLRKUZBTWMR-FRUPOSBSSA-N
• XLogP: 6.71
• TPSA: 164.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
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-5-yl]phenyl]-2,3-dihydro-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-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56643852) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-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-5-yl]phenyl]-2,3-dihydro-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-5-yl]phenyl]-2,3-dihydro-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]1c1nc2cc(-c3ccc(-c4ccc5c(c4)OC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)N5)cc3)ccc2o1)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-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YIUWLRKUZBTWMR-FRUPOSBSSA-N. The full InChI is InChI=1S/C42H50N6O8/c1-23(2)35(45-41(51)53-5)39(49)47-19-7-9-31(47)37-43-29-17-15-28(22-34(29)56-37)26-13-11-25(12-14-26)27-16-18-33-30(21-27)44-38(55-33)32-10-8-20-48(32)40(50)36(24(3)4)46-42(52)54-6/h11-18,21-24,31-32,35-37,43H,7-10,19-20H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-,37?/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-5-yl]phenyl]-2,3-dihydro-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-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 766.90 g/mol, XLogP of 6.71, 10 rotatable bonds, 3 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-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56643852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).