(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C26H45N5O7 — CID 102000539

About (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 102000539) has the molecular formula C26H45N5O7 and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 102000539
• Molecular Formula: C26H45N5O7
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.33
• IUPAC Name: (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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/C26H45N5O7/c1-8-16(28-23(34)18-10-9-11-31(18)25(36)19(27)14(4)5)21(32)24(35)29-17(12-13(2)3)22(33)30-20(15(6)7)26(37)38/h13-20H,8-12,27H2,1-7H3,(H,28,34)(H,29,35)(H,30,33)(H,37,38)/t16-,17+,18-,19-,20-/m0/s1
• InChIKey: AROGUBSXPZNQBX-WPVAHCMFSA-N
• XLogP: 0.18
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
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-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 102000539) is (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)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-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is AROGUBSXPZNQBX-WPVAHCMFSA-N. The full InChI is InChI=1S/C26H45N5O7/c1-8-16(28-23(34)18-10-9-11-31(18)25(36)19(27)14(4)5)21(32)24(35)29-17(12-13(2)3)22(33)30-20(15(6)7)26(37)38/h13-20H,8-12,27H2,1-7H3,(H,28,34)(H,29,35)(H,30,33)(H,37,38)/t16-,17+,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 539.67 g/mol, XLogP of 0.18, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102000539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).