[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate

C33H45N3O9 — CID 139990083

About [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate

[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate (PubChem CID 139990083) has the molecular formula C33H45N3O9 and a molecular weight of 627.74 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate
• PubChem CID: 139990083
• Molecular Formula: C33H45N3O9
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.32
• IUPAC Name: [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate
• SMILES: COc1ccc(C[C@@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C33H45N3O9/c1-20(2)29(31(40)34-25(19-43-21(3)37)17-23-9-13-26(42-8)14-10-23)36-30(39)28(35-32(41)45-33(5,6)7)18-24-11-15-27(16-12-24)44-22(4)38/h9-16,20,25,28-29H,17-19H2,1-8H3,(H,34,40)(H,35,41)(H,36,39)/t25-,28-,29-/m0/s1
• InChIKey: QNSVJYMTRMHXLV-FMYROPPKSA-N
• XLogP: 3.49
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate?

The IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate (CID 139990083) is [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate is COc1ccc(C[C@@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate?

The InChIKey is QNSVJYMTRMHXLV-FMYROPPKSA-N. The full InChI is InChI=1S/C33H45N3O9/c1-20(2)29(31(40)34-25(19-43-21(3)37)17-23-9-13-26(42-8)14-10-23)36-30(39)28(35-32(41)45-33(5,6)7)18-24-11-15-27(16-12-24)44-22(4)38/h9-16,20,25,28-29H,17-19H2,1-8H3,(H,34,40)(H,35,41)(H,36,39)/t25-,28-,29-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate?

[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate has a molecular weight of 627.74 g/mol, XLogP of 3.49, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate is sourced from PubChem (CID 139990083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).