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

C22H37N5O5 — CID 3086433

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

(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 3086433) has the molecular formula C22H37N5O5 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]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)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 3086433
• Molecular Formula: C22H37N5O5
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.28
• IUPAC Name: (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C22H37N5O5/c1-4-13(2)19(25-3)21(30)26-16(10-7-14-5-8-15(23)9-6-14)20(29)27-17(22(31)32)11-12-18(24)28/h5-6,8-9,13-17,19,25H,4,7,10-12,23H2,1-3H3,(H2,24,28)(H,26,30)(H,27,29)(H,31,32)/t13-,14?,15?,16-,17-,19-/m0/s1
• InChIKey: OHVOFSJWCODEFL-LKWKWSJPSA-N
• XLogP: -0.21
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	-0.21
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)-3-methyl-2-(methylamino)pentanoyl]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)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 3086433) is (2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]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)-3-methyl-2-(methylamino)pentanoyl]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)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC)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)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is OHVOFSJWCODEFL-LKWKWSJPSA-N. The full InChI is InChI=1S/C22H37N5O5/c1-4-13(2)19(25-3)21(30)26-16(10-7-14-5-8-15(23)9-6-14)20(29)27-17(22(31)32)11-12-18(24)28/h5-6,8-9,13-17,19,25H,4,7,10-12,23H2,1-3H3,(H2,24,28)(H,26,30)(H,27,29)(H,31,32)/t13-,14?,15?,16-,17-,19-/m0/s1.

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

(2S)-5-amino-2-[[(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 451.57 g/mol, XLogP of -0.21, 14 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)-3-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3086433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).