(3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid

C21H28N4O5S — CID 53313340

About (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid

(3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid (PubChem CID 53313340) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid
• PubChem CID: 53313340
• Molecular Formula: C21H28N4O5S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.18
• IUPAC Name: (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid
• SMILES: Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)S)C(C)C
• InChI: InChI=1S/C21H28N4O5S/c1-12(2)14(20(29)24-16(21(30)31)11-19(27)28)10-18(26)22-8-9-25-13(3)23-15-6-4-5-7-17(15)25/h4-7,12,14,16H,8-11H2,1-3H3,(H,22,26)(H,24,29)(H,27,28)(H,30,31)/t14-,16-/m0/s1
• InChIKey: YQOKHWAJMULTKH-HOCLYGCPSA-N
• XLogP: 1.54
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid (CID 53313340) is (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid is Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)S)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid?

The InChIKey is YQOKHWAJMULTKH-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-12(2)14(20(29)24-16(21(30)31)11-19(27)28)10-18(26)22-8-9-25-13(3)23-15-6-4-5-7-17(15)25/h4-7,12,14,16H,8-11H2,1-3H3,(H,22,26)(H,24,29)(H,27,28)(H,30,31)/t14-,16-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid?

(3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 448.55 g/mol, XLogP of 1.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 53313340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).