methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate

C38H36N4O8 — CID 71112336

About methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate (PubChem CID 71112336) has the molecular formula C38H36N4O8 and a molecular weight of 676.73 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate
• PubChem CID: 71112336
• Molecular Formula: C38H36N4O8
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.25
• IUPAC Name: methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@@H](Cc1ccccc1)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN[C@H](Cc3ccccc3)C(=O)OC)cc1C2=O
• InChI: InChI=1S/C38H36N4O8/c1-49-37(47)31(17-23-9-5-3-6-10-23)39-21-33(43)41-25-13-15-27-29(19-25)35(45)28-16-14-26(20-30(28)36(27)46)42-34(44)22-40-32(38(48)50-2)18-24-11-7-4-8-12-24/h3-16,19-20,31-32,39-40H,17-18,21-22H2,1-2H3,(H,41,43)(H,42,44)/t31-,32-/m1/s1
• InChIKey: HQLSDORIFOJNPE-ROJLCIKYSA-N
• XLogP: 3.09
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate (CID 71112336) is methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN[C@H](Cc3ccccc3)C(=O)OC)cc1C2=O.

What is the InChIKey of methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate?

The InChIKey is HQLSDORIFOJNPE-ROJLCIKYSA-N. The full InChI is InChI=1S/C38H36N4O8/c1-49-37(47)31(17-23-9-5-3-6-10-23)39-21-33(43)41-25-13-15-27-29(19-25)35(45)28-16-14-26(20-30(28)36(27)46)42-34(44)22-40-32(38(48)50-2)18-24-11-7-4-8-12-24/h3-16,19-20,31-32,39-40H,17-18,21-22H2,1-2H3,(H,41,43)(H,42,44)/t31-,32-/m1/s1.

What are the key properties of methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate?

methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate has a molecular weight of 676.73 g/mol, XLogP of 3.09, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[2-[[6-[[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71112336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).