methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate

C38H36N4O8 — CID 71088026

About methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate

methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate (PubChem CID 71088026) has the molecular formula C38H36N4O8 and a molecular weight of 676.73 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate
• PubChem CID: 71088026
• Molecular Formula: C38H36N4O8
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.25
• IUPAC Name: methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate
• SMILES: COC(=O)[C@@H](N)Cc1ccccc1CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)Cc3ccccc3C[C@H](N)C(=O)OC)cc1C2=O
• InChI: InChI=1S/C38H36N4O8/c1-49-37(47)31(39)15-21-7-3-5-9-23(21)17-33(43)41-25-11-13-27-29(19-25)35(45)28-14-12-26(20-30(28)36(27)46)42-34(44)18-24-10-6-4-8-22(24)16-32(40)38(48)50-2/h3-14,19-20,31-32H,15-18,39-40H2,1-2H3,(H,41,43)(H,42,44)/t31-,32-/m0/s1
• InChIKey: GXENFTRXHQYTNE-ACHIHNKUSA-N
• XLogP: 2.91
• TPSA: 196.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	2.91
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 (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate (CID 71088026) is methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccccc1CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)Cc3ccccc3C[C@H](N)C(=O)OC)cc1C2=O.

What is the InChIKey of methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate?

The InChIKey is GXENFTRXHQYTNE-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H36N4O8/c1-49-37(47)31(39)15-21-7-3-5-9-23(21)17-33(43)41-25-11-13-27-29(19-25)35(45)28-14-12-26(20-30(28)36(27)46)42-34(44)18-24-10-6-4-8-22(24)16-32(40)38(48)50-2/h3-14,19-20,31-32H,15-18,39-40H2,1-2H3,(H,41,43)(H,42,44)/t31-,32-/m0/s1.

What are the key properties of methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate?

methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate has a molecular weight of 676.73 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-3-[2-[2-[[6-[[2-[2-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]phenyl]propanoate is sourced from PubChem (CID 71088026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).