(2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C26H47N5O7 — CID 102000532

About (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 102000532) has the molecular formula C26H47N5O7 and a molecular weight of 541.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 102000532
• Molecular Formula: C26H47N5O7
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.35
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H47N5O7/c1-10-16(28-24(35)19(14(6)7)30-23(34)18(27)13(4)5)21(32)25(36)29-17(11-12(2)3)22(33)31-20(15(8)9)26(37)38/h12-20H,10-11,27H2,1-9H3,(H,28,35)(H,29,36)(H,30,34)(H,31,33)(H,37,38)/t16-,17+,18+,19+,20+/m1/s1
• InChIKey: LRXVQHCIMZSTJH-DEPCRRQNSA-N
• XLogP: 0.33
• TPSA: 196.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 102000532) is (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is LRXVQHCIMZSTJH-DEPCRRQNSA-N. The full InChI is InChI=1S/C26H47N5O7/c1-10-16(28-24(35)19(14(6)7)30-23(34)18(27)13(4)5)21(32)25(36)29-17(11-12(2)3)22(33)31-20(15(8)9)26(37)38/h12-20H,10-11,27H2,1-9H3,(H,28,35)(H,29,36)(H,30,34)(H,31,33)(H,37,38)/t16-,17+,18+,19+,20+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 541.69 g/mol, XLogP of 0.33, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102000532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).