octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C43H64N4O11S — CID 11115544

About octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 11115544) has the molecular formula C43H64N4O11S and a molecular weight of 845.07 g/mol. Its IUPAC name is octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 11115544
• Molecular Formula: C43H64N4O11S
• Molecular Weight: 845.07 g/mol
• Exact Mass: 844.43
• IUPAC Name: octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• SMILES: CCCCCCCCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(OC(=O)OCC)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H64N4O11S/c1-8-10-11-12-13-17-27-56-37(48)24-26-47(6)40(51)36(30-31-18-15-14-16-19-31)45-38(49)34(25-28-59(7)54)44-39(50)35(46-41(52)58-43(3,4)5)29-32-20-22-33(23-21-32)57-42(53)55-9-2/h14-16,18-23,34-36H,8-13,17,24-30H2,1-7H3,(H,44,50)(H,45,49)(H,46,52)/t34-,35+,36+,59?/m1/s1
• InChIKey: VASUQQLPNGZQHV-KBYCYTGXSA-N
• XLogP: 5.39
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.07
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The IUPAC name of octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 11115544) is octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The canonical SMILES for octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is CCCCCCCCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(OC(=O)OCC)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The InChIKey is VASUQQLPNGZQHV-KBYCYTGXSA-N. The full InChI is InChI=1S/C43H64N4O11S/c1-8-10-11-12-13-17-27-56-37(48)24-26-47(6)40(51)36(30-31-18-15-14-16-19-31)45-38(49)34(25-28-59(7)54)44-39(50)35(46-41(52)58-43(3,4)5)29-32-20-22-33(23-21-32)57-42(53)55-9-2/h14-16,18-23,34-36H,8-13,17,24-30H2,1-7H3,(H,44,50)(H,45,49)(H,46,52)/t34-,35+,36+,59?/m1/s1.

What are the key properties of octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 845.07 g/mol, XLogP of 5.39, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-ethoxycarbonyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 11115544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).