(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid

C18H34N4O5S — CID 139748514

About (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid (PubChem CID 139748514) has the molecular formula C18H34N4O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
• PubChem CID: 139748514
• Molecular Formula: C18H34N4O5S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.22
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
• SMILES: CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCO)C(=O)O
• InChI: InChI=1S/C18H34N4O5S/c1-3-11(2)15(20-9-12(19)10-28)17(25)22-7-4-5-14(22)16(24)21-13(6-8-23)18(26)27/h11-15,20,23,28H,3-10,19H2,1-2H3,(H,21,24)(H,26,27)/t11-,12+,13-,14-,15-/m0/s1
• InChIKey: HDPYKWNDLUTSHP-AICCOOGYSA-N
• XLogP: -0.81
• TPSA: 144.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	6
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-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid (CID 139748514) is (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid is CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?

The InChIKey is HDPYKWNDLUTSHP-AICCOOGYSA-N. The full InChI is InChI=1S/C18H34N4O5S/c1-3-11(2)15(20-9-12(19)10-28)17(25)22-7-4-5-14(22)16(24)21-13(6-8-23)18(26)27/h11-15,20,23,28H,3-10,19H2,1-2H3,(H,21,24)(H,26,27)/t11-,12+,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid?

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid has a molecular weight of 418.56 g/mol, XLogP of -0.81, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 139748514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).