methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate

C32H40N4O8 — CID 46244695

About methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate

methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate (PubChem CID 46244695) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate
• PubChem CID: 46244695
• Molecular Formula: C32H40N4O8
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.28
• IUPAC Name: methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@H](CC(C)C)C(=O)OC)cccc1C2=O
• InChI: InChI=1S/C32H40N4O8/c1-17(2)13-23(31(41)43-5)33-15-25(37)35-21-11-7-9-19-27(21)30(40)28-20(29(19)39)10-8-12-22(28)36-26(38)16-34-24(14-18(3)4)32(42)44-6/h7-12,17-18,23-24,33-34H,13-16H2,1-6H3,(H,35,37)(H,36,38)/t23-,24+
• InChIKey: XKXMQZPFPSTEDL-PSWAGMNNSA-N
• XLogP: 2.69
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	2.69
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-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate (CID 46244695) is methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@H](CC(C)C)C(=O)OC)cccc1C2=O.

What is the InChIKey of methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate?

The InChIKey is XKXMQZPFPSTEDL-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-17(2)13-23(31(41)43-5)33-15-25(37)35-21-11-7-9-19-27(21)30(40)28-20(29(19)39)10-8-12-22(28)36-26(38)16-34-24(14-18(3)4)32(42)44-6/h7-12,17-18,23-24,33-34H,13-16H2,1-6H3,(H,35,37)(H,36,38)/t23-,24+.

What are the key properties of methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate?

methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate has a molecular weight of 608.69 g/mol, XLogP of 2.69, 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-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 46244695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).