(2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

C23H26N4O13 — CID 71275712

About (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

(2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (PubChem CID 71275712) has the molecular formula C23H26N4O13 and a molecular weight of 566.48 g/mol. Its IUPAC name is (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
• PubChem CID: 71275712
• Molecular Formula: C23H26N4O13
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.15
• IUPAC Name: (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
• SMILES: O=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)N([C@@H](CCCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)O)C1=O
• InChI: InChI=1S/C23H26N4O13/c28-17-11-18(29)26(16(21(34)35)8-9-19(30)31)23(37)25(17)15(20(32)33)3-1-2-10-24-22(36)40-12-13-4-6-14(7-5-13)27(38)39/h4-7,15-16H,1-3,8-12H2,(H,24,36)(H,30,31)(H,32,33)(H,34,35)/t15-,16-/m0/s1
• InChIKey: MESVMFPJURVQHD-HOTGVXAUSA-N
• XLogP: 0.94
• TPSA: 251.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (CID 71275712) is (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)N([C@@H](CCCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)O)C1=O.

What is the InChIKey of (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

The InChIKey is MESVMFPJURVQHD-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N4O13/c28-17-11-18(29)26(16(21(34)35)8-9-19(30)31)23(37)25(17)15(20(32)33)3-1-2-10-24-22(36)40-12-13-4-6-14(7-5-13)27(38)39/h4-7,15-16H,1-3,8-12H2,(H,24,36)(H,30,31)(H,32,33)(H,34,35)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?

(2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid has a molecular weight of 566.48 g/mol, XLogP of 0.94, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(1S)-1-carboxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 71275712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).