2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid

C33H42N4O9 — CID 18476904

About 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid

2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid (PubChem CID 18476904) has the molecular formula C33H42N4O9 and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid
• PubChem CID: 18476904
• Molecular Formula: C33H42N4O9
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(OCC(=O)O)c(-c2cc(=O)[nH]o2)c1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N4O9/c1-5-6-10-15-34-30(41)24(18-22-13-14-26(44-20-29(39)40)23(16-22)27-19-28(38)37-46-27)35-31(42)25(17-21-11-8-7-9-12-21)36-32(43)45-33(2,3)4/h7-9,11-14,16,19,24-25H,5-6,10,15,17-18,20H2,1-4H3,(H,34,41)(H,35,42)(H,36,43)(H,37,38)(H,39,40)
• InChIKey: UNRMYBDJKVZROR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 189.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid (CID 18476904) is 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid is CCCCCNC(=O)C(Cc1ccc(OCC(=O)O)c(-c2cc(=O)[nH]o2)c1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid?

The InChIKey is UNRMYBDJKVZROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O9/c1-5-6-10-15-34-30(41)24(18-22-13-14-26(44-20-29(39)40)23(16-22)27-19-28(38)37-46-27)35-31(42)25(17-21-11-8-7-9-12-21)36-32(43)45-33(2,3)4/h7-9,11-14,16,19,24-25H,5-6,10,15,17-18,20H2,1-4H3,(H,34,41)(H,35,42)(H,36,43)(H,37,38)(H,39,40).

What are the key properties of 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid?

2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid has a molecular weight of 638.72 g/mol, XLogP of 3.57, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid is sourced from PubChem (CID 18476904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).