[4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate

C61H58N6O10 — CID 46881236

About [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate

[4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate (PubChem CID 46881236) has the molecular formula C61H58N6O10 and a molecular weight of 1035.17 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
• PubChem CID: 46881236
• Molecular Formula: C61H58N6O10
• Molecular Weight: 1035.17 g/mol
• Exact Mass: 1034.42
• IUPAC Name: [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
• SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c(OC)c2)ccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C61H58N6O10/c1-74-56-31-40(23-27-54(56)76-60(72)52(29-38-13-5-3-6-14-38)66-58(70)48(62)33-42-36-64-50-19-11-9-17-46(42)50)21-25-44(68)35-45(69)26-22-41-24-28-55(57(32-41)75-2)77-61(73)53(30-39-15-7-4-8-16-39)67-59(71)49(63)34-43-37-65-51-20-12-10-18-47(43)51/h3-28,31-32,36-37,48-49,52-53,64-65H,29-30,33-35,62-63H2,1-2H3,(H,66,70)(H,67,71)/b25-21+,26-22+/t48-,49-,52-,53-/m0/s1
• InChIKey: CQIJETJUTKEXTI-SXEJJKMQSA-N
• XLogP: 7.33
• TPSA: 247.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.17
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
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-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?

The IUPAC name of [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate (CID 46881236) is [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c(OC)c2)ccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.

What is the InChIKey of [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?

The InChIKey is CQIJETJUTKEXTI-SXEJJKMQSA-N. The full InChI is InChI=1S/C61H58N6O10/c1-74-56-31-40(23-27-54(56)76-60(72)52(29-38-13-5-3-6-14-38)66-58(70)48(62)33-42-36-64-50-19-11-9-17-46(42)50)21-25-44(68)35-45(69)26-22-41-24-28-55(57(32-41)75-2)77-61(73)53(30-39-15-7-4-8-16-39)67-59(71)49(63)34-43-37-65-51-20-12-10-18-47(43)51/h3-28,31-32,36-37,48-49,52-53,64-65H,29-30,33-35,62-63H2,1-2H3,(H,66,70)(H,67,71)/b25-21+,26-22+/t48-,49-,52-,53-/m0/s1.

What are the key properties of [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate?

[4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 1035.17 g/mol, XLogP of 7.33, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,6E)-7-[4-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46881236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).