(2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate

C25H26Cl5N3O6 — CID 96582473

About (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate

(2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 96582473) has the molecular formula C25H26Cl5N3O6 and a molecular weight of 641.76 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
• PubChem CID: 96582473
• Molecular Formula: C25H26Cl5N3O6
• Molecular Weight: 641.76 g/mol
• Exact Mass: 639.03
• IUPAC Name: (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C25H26Cl5N3O6/c1-12(32-24(37)39-25(2,3)4)22(35)33-14(10-13-8-6-5-7-9-13)23(36)31-11-15(34)38-21-19(29)17(27)16(26)18(28)20(21)30/h5-9,12,14H,10-11H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t12-,14+/m0/s1
• InChIKey: GOZCYBJCSFBIQE-GXTWGEPZSA-N
• XLogP: 5.62
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate?

The IUPAC name of (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate (CID 96582473) is (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate.

What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate?

The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.

What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate?

The InChIKey is GOZCYBJCSFBIQE-GXTWGEPZSA-N. The full InChI is InChI=1S/C25H26Cl5N3O6/c1-12(32-24(37)39-25(2,3)4)22(35)33-14(10-13-8-6-5-7-9-13)23(36)31-11-15(34)38-21-19(29)17(27)16(26)18(28)20(21)30/h5-9,12,14H,10-11H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t12-,14+/m0/s1.

What are the key properties of (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate?

(2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 641.76 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 96582473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).