[(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C43H51N7O8 — CID 68762487

About [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68762487) has the molecular formula C43H51N7O8 and a molecular weight of 793.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68762487
• Molecular Formula: C43H51N7O8
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.38
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(CN(Cc3ccc4oc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)nc4c3)c3ccccc3)ccc2o1)C(C)C
• InChI: InChI=1S/C43H51N7O8/c1-25(2)36(46-42(53)54)40(51)49-19-9-13-32(49)38-44-30-21-27(15-17-34(30)57-38)23-48(29-11-7-6-8-12-29)24-28-16-18-35-31(22-28)45-39(58-35)33-14-10-20-50(33)41(52)37(26(3)4)47-43(55)56-5/h6-8,11-12,15-18,21-22,25-26,32-33,36-37,46H,9-10,13-14,19-20,23-24H2,1-5H3,(H,47,55)(H,53,54)/t32-,33-,36-,37-/m0/s1
• InChIKey: RVVFNBRKWCSTKY-SEXBWERRSA-N
• XLogP: 7.18
• TPSA: 183.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68762487) is [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(CN(Cc3ccc4oc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)nc4c3)c3ccccc3)ccc2o1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is RVVFNBRKWCSTKY-SEXBWERRSA-N. The full InChI is InChI=1S/C43H51N7O8/c1-25(2)36(46-42(53)54)40(51)49-19-9-13-32(49)38-44-30-21-27(15-17-34(30)57-38)23-48(29-11-7-6-8-12-29)24-28-16-18-35-31(22-28)45-39(58-35)33-14-10-20-50(33)41(52)37(26(3)4)47-43(55)56-5/h6-8,11-12,15-18,21-22,25-26,32-33,36-37,46H,9-10,13-14,19-20,23-24H2,1-5H3,(H,47,55)(H,53,54)/t32-,33-,36-,37-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 793.92 g/mol, XLogP of 7.18, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[[N-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]methyl]anilino]methyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68762487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).