(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid

C23H40N4O3S2 — CID 56664851

About (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 56664851) has the molecular formula C23H40N4O3S2 and a molecular weight of 484.73 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 56664851
• Molecular Formula: C23H40N4O3S2
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.25
• IUPAC Name: (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS
• InChI: InChI=1S/C23H40N4O3S2/c1-4-17(2)21(25-12-19(24)16-31)14-27(13-18-8-6-5-7-9-18)15-22(28)26-20(23(29)30)10-11-32-3/h5-9,17,19-21,25,31H,4,10-16,24H2,1-3H3,(H,26,28)(H,29,30)/t17-,19-,20+,21-/m1/s1
• InChIKey: KHPPZVJYPAXFML-AYWYSENESA-N
• XLogP: 2.07
• TPSA: 107.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 56664851) is (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS.

What is the InChIKey of (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KHPPZVJYPAXFML-AYWYSENESA-N. The full InChI is InChI=1S/C23H40N4O3S2/c1-4-17(2)21(25-12-19(24)16-31)14-27(13-18-8-6-5-7-9-18)15-22(28)26-20(23(29)30)10-11-32-3/h5-9,17,19-21,25,31H,4,10-16,24H2,1-3H3,(H,26,28)(H,29,30)/t17-,19-,20+,21-/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 484.73 g/mol, XLogP of 2.07, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 56664851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).