Aspergilumamide A

C₂₂H₂₃N₇O₇ — CID 139584586

About Aspergilumamide A

Aspergilumamide A (PubChem CID 139584586) has the molecular formula C₂₂H₂₃N₇O₇ and a molecular weight of 497.47 g/mol. Its IUPAC name is methyl 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: Aspergilumamide A
• PubChem CID: 139584586
• Molecular Formula: C₂₂H₂₃N₇O₇
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.17
• IUPAC Name: methyl 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)[C@H](CCC(N)=O)NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C22H23N7O7/c1-28-17-16(20(33)29(2)22(28)35)25-14(10-24-17)19(32)27-13(8-9-15(23)30)18(31)26-12-7-5-4-6-11(12)21(34)36-3/h4-7,10,13H,8-9H2,1-3H3,(H2,23,30)(H,26,31)(H,27,32)/t13-/m0/s1
• InChIKey: MEICOTRNKNPKQV-ZDUSSCGKSA-N
• XLogP: -1.18
• TPSA: 197.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Aspergilumamide A?

The IUPAC name of Aspergilumamide A (CID 139584586) is methyl 2-[[(2S)-5-amino-2-[(1,3-dimethyl-2,4-dioxopteridine-6-carbonyl)amino]-5-oxopentanoyl]amino]benzoate.

What is the SMILES notation for Aspergilumamide A?

The canonical SMILES for Aspergilumamide A is COC(=O)c1ccccc1NC(=O)[C@H](CCC(N)=O)NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C.

What is the InChIKey of Aspergilumamide A?

The InChIKey is MEICOTRNKNPKQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N7O7/c1-28-17-16(20(33)29(2)22(28)35)25-14(10-24-17)19(32)27-13(8-9-15(23)30)18(31)26-12-7-5-4-6-11(12)21(34)36-3/h4-7,10,13H,8-9H2,1-3H3,(H2,23,30)(H,26,31)(H,27,32)/t13-/m0/s1.

What are the key properties of Aspergilumamide A?

Aspergilumamide A has a molecular weight of 497.47 g/mol, XLogP of -1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Aspergilumamide A is sourced from PubChem (CID 139584586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139584586 — identifiers, structure, computed properties (public domain)

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