[4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride

C31H38Cl2N4O10 — CID 162663017

About [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride

[4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride (PubChem CID 162663017) has the molecular formula C31H38Cl2N4O10 and a molecular weight of 697.57 g/mol. Its IUPAC name is [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride.

Molecular Properties

• Compound Name: [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride
• PubChem CID: 162663017
• Molecular Formula: C31H38Cl2N4O10
• Molecular Weight: 697.57 g/mol
• Exact Mass: 696.20
• IUPAC Name: [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride
• SMILES: COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](N)CCC(N)=O)c(OC)c2)ccc1OC(=O)[C@@H](N)CCC(N)=O.Cl.Cl
• InChI: InChI=1S/C31H36N4O10.2ClH/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;;/h3-8,11-12,15-17,22-23,36H,9-10,13-14,32-33H2,1-2H3,(H2,34,38)(H2,35,39);2*1H/b7-3+,8-4+,20-17-;;/t22-,23-;;/m0../s1
• InChIKey: JAPJRFIUNKQBQS-PIZMQAQHSA-N
• XLogP: 2.28
• TPSA: 246.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.57
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride?

The IUPAC name of [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride (CID 162663017) is [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride.

What is the SMILES notation for [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride?

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

What is the InChIKey of [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride?

The InChIKey is JAPJRFIUNKQBQS-PIZMQAQHSA-N. The full InChI is InChI=1S/C31H36N4O10.2ClH/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;;/h3-8,11-12,15-17,22-23,36H,9-10,13-14,32-33H2,1-2H3,(H2,34,38)(H2,35,39);2*1H/b7-3+,8-4+,20-17-;;/t22-,23-;;/m0../s1.

What are the key properties of [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride?

[4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride has a molecular weight of 697.57 g/mol, XLogP of 2.28, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride is sourced from PubChem (CID 162663017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).