methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate

C40H58Br2N4O11 — CID 139091129

About methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate

methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 139091129) has the molecular formula C40H58Br2N4O11 and a molecular weight of 930.73 g/mol. Its IUPAC name is methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 139091129
• Molecular Formula: C40H58Br2N4O11
• Molecular Weight: 930.73 g/mol
• Exact Mass: 928.25
• IUPAC Name: methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate
• SMILES: CO.CO.COC(=O)[C@@H](NC(=O)[C@]1(NC(=O)[C@@H](NC(=O)[C@]2(NC(=O)OC(C)(C)C)CCO[C@@H]2c2ccc(Br)cc2)C(C)C)CCO[C@@H]1c1ccc(Br)cc1)C(C)C
• InChI: InChI=1S/C38H50Br2N4O9.2CH4O/c1-21(2)27(41-34(48)38(44-35(49)53-36(5,6)7)18-20-52-30(38)24-11-15-26(40)16-12-24)31(45)43-37(33(47)42-28(22(3)4)32(46)50-8)17-19-51-29(37)23-9-13-25(39)14-10-23;2*1-2/h9-16,21-22,27-30H,17-20H2,1-8H3,(H,41,48)(H,42,47)(H,43,45)(H,44,49);2*2H,1H3/t27-,28-,29+,30+,37-,38-;;/m0../s1
• InChIKey: CXEOZEZCYUPRNP-MPZZZXOWSA-N
• XLogP: 4.62
• TPSA: 210.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.73
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate (CID 139091129) is methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate is CO.CO.COC(=O)[C@@H](NC(=O)[C@]1(NC(=O)[C@@H](NC(=O)[C@]2(NC(=O)OC(C)(C)C)CCO[C@@H]2c2ccc(Br)cc2)C(C)C)CCO[C@@H]1c1ccc(Br)cc1)C(C)C.

What is the InChIKey of methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate?

The InChIKey is CXEOZEZCYUPRNP-MPZZZXOWSA-N. The full InChI is InChI=1S/C38H50Br2N4O9.2CH4O/c1-21(2)27(41-34(48)38(44-35(49)53-36(5,6)7)18-20-52-30(38)24-11-15-26(40)16-12-24)31(45)43-37(33(47)42-28(22(3)4)32(46)50-8)17-19-51-29(37)23-9-13-25(39)14-10-23;2*1-2/h9-16,21-22,27-30H,17-20H2,1-8H3,(H,41,48)(H,42,47)(H,43,45)(H,44,49);2*2H,1H3/t27-,28-,29+,30+,37-,38-;;/m0../s1.

What are the key properties of methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate?

methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 930.73 g/mol, XLogP of 4.62, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl (2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[[(2S)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoyl]amino]oxolane-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 139091129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).