(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C20H33N5O5 — CID 3086432

About (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 3086432) has the molecular formula C20H33N5O5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 3086432
• Molecular Formula: C20H33N5O5
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.25
• IUPAC Name: (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H33N5O5/c1-11(2)17(23)19(28)24-14(8-5-12-3-6-13(21)7-4-12)18(27)25-15(20(29)30)9-10-16(22)26/h3-4,6-7,11-15,17H,5,8-10,21,23H2,1-2H3,(H2,22,26)(H,24,28)(H,25,27)(H,29,30)/t12?,13?,14-,15-,17-/m0/s1
• InChIKey: WCHFUOSFNPNBCN-ASIQFLCUSA-N
• XLogP: -0.86
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 3086432) is (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is WCHFUOSFNPNBCN-ASIQFLCUSA-N. The full InChI is InChI=1S/C20H33N5O5/c1-11(2)17(23)19(28)24-14(8-5-12-3-6-13(21)7-4-12)18(27)25-15(20(29)30)9-10-16(22)26/h3-4,6-7,11-15,17H,5,8-10,21,23H2,1-2H3,(H2,22,26)(H,24,28)(H,25,27)(H,29,30)/t12?,13?,14-,15-,17-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 423.51 g/mol, XLogP of -0.86, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3086432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).