[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate

C31H36N4O10 — CID 134450005

About [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate

[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate (PubChem CID 134450005) has the molecular formula C31H36N4O10 and a molecular weight of 624.65 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
• PubChem CID: 134450005
• Molecular Formula: C31H36N4O10
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.24
• IUPAC Name: [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](N)CCC(N)=O)c(OC)c2)ccc1OC(=O)[C@@H](N)CCC(N)=O
• InChI: InChI=1S/C31H36N4O10/c1-42-26-15-18(5-11-24(26)44-30(40)22(32)9-13-28(34)38)3-7-20(36)17-21(37)8-4-19-6-12-25(27(16-19)43-2)45-31(41)23(33)10-14-29(35)39/h3-8,11-12,15-16,22-23H,9-10,13-14,17,32-33H2,1-2H3,(H2,34,38)(H2,35,39)/b7-3+,8-4+/t22-,23-/m0/s1
• InChIKey: AYMRWBKMNZYJHS-LHVYAWJFSA-N
• XLogP: 0.96
• TPSA: 243.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate (CID 134450005) is [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@@H](N)CCC(N)=O)c(OC)c2)ccc1OC(=O)[C@@H](N)CCC(N)=O.

What is the InChIKey of [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate?

The InChIKey is AYMRWBKMNZYJHS-LHVYAWJFSA-N. The full InChI is InChI=1S/C31H36N4O10/c1-42-26-15-18(5-11-24(26)44-30(40)22(32)9-13-28(34)38)3-7-20(36)17-21(37)8-4-19-6-12-25(27(16-19)43-2)45-31(41)23(33)10-14-29(35)39/h3-8,11-12,15-16,22-23H,9-10,13-14,17,32-33H2,1-2H3,(H2,34,38)(H2,35,39)/b7-3+,8-4+/t22-,23-/m0/s1.

What are the key properties of [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate?

[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate has a molecular weight of 624.65 g/mol, XLogP of 0.96, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 134450005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).