methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C52H84N2O14 — CID 160813720

About methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 160813720) has the molecular formula C52H84N2O14 and a molecular weight of 961.24 g/mol. Its IUPAC name is methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
• PubChem CID: 160813720
• Molecular Formula: C52H84N2O14
• Molecular Weight: 961.24 g/mol
• Exact Mass: 960.59
• IUPAC Name: methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
• SMILES: COC(=O)/C(=C/COC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)O)NC(=O)OC(C)(C)C.COC(=O)[C@H](CCOC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43NO7.C26H41NO7/c2*1-18(2)16-33-23(19(3)28)21(15-20-11-9-8-10-12-20)17-32-14-13-22(24(29)31-7)27-25(30)34-26(4,5)6/h8-12,18-19,21-23,28H,13-17H2,1-7H3,(H,27,30);8-13,18-19,21,23,28H,14-17H2,1-7H3,(H,27,30)/b;22-13-/t19-,21-,22-,23-;19-,21-,23-/m00/s1
• InChIKey: SEQAXBBJQQXVMU-CXBLHZRESA-N
• XLogP: 7.61
• TPSA: 206.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.24
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

The IUPAC name of methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 160813720) is methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

What is the SMILES notation for methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

The canonical SMILES for methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)/C(=C/COC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)O)NC(=O)OC(C)(C)C.COC(=O)[C@H](CCOC[C@H](Cc1ccccc1)[C@@H](OCC(C)C)[C@H](C)O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

The InChIKey is SEQAXBBJQQXVMU-CXBLHZRESA-N. The full InChI is InChI=1S/C26H43NO7.C26H41NO7/c2*1-18(2)16-33-23(19(3)28)21(15-20-11-9-8-10-12-20)17-32-14-13-22(24(29)31-7)27-25(30)34-26(4,5)6/h8-12,18-19,21-23,28H,13-17H2,1-7H3,(H,27,30);8-13,18-19,21,23,28H,14-17H2,1-7H3,(H,27,30)/b;22-13-/t19-,21-,22-,23-;19-,21-,23-/m00/s1.

What are the key properties of methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?

methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 961.24 g/mol, XLogP of 7.61, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (Z)-4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 160813720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).