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

C21H35N5O5 — CID 3086431

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

(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 3086431) has the molecular formula C21H35N5O5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]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,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 3086431
• Molecular Formula: C21H35N5O5
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.26
• IUPAC Name: (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](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/C21H35N5O5/c1-3-12(2)18(24)20(29)25-15(9-6-13-4-7-14(22)8-5-13)19(28)26-16(21(30)31)10-11-17(23)27/h4-5,7-8,12-16,18H,3,6,9-11,22,24H2,1-2H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t12-,13?,14?,15-,16-,18-/m0/s1
• InChIKey: PIBFCSFJWSOWNH-WZTTZCIUSA-N
• XLogP: -0.47
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	-0.47
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,3S)-2-amino-3-methylpentanoyl]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,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 3086431) is (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]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,3S)-2-amino-3-methylpentanoyl]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,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CC[C@H](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,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PIBFCSFJWSOWNH-WZTTZCIUSA-N. The full InChI is InChI=1S/C21H35N5O5/c1-3-12(2)18(24)20(29)25-15(9-6-13-4-7-14(22)8-5-13)19(28)26-16(21(30)31)10-11-17(23)27/h4-5,7-8,12-16,18H,3,6,9-11,22,24H2,1-2H3,(H2,23,27)(H,25,29)(H,26,28)(H,30,31)/t12-,13?,14?,15-,16-,18-/m0/s1.

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

(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 437.54 g/mol, XLogP of -0.47, 13 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,3S)-2-amino-3-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3086431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).