(2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide

C19H32N6O6S2 — CID 102301306

About (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102301306) has the molecular formula C19H32N6O6S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 102301306
• Molecular Formula: C19H32N6O6S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.18
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O
• InChI: InChI=1S/C19H32N6O6S2/c1-10(22-18(30)13(9-33)23-11(2)26)16(28)21-7-15(27)25-6-4-5-14(25)19(31)24-12(8-32)17(29)20-3/h10,12-14,32-33H,4-9H2,1-3H3,(H,20,29)(H,21,28)(H,22,30)(H,23,26)(H,24,31)/t10-,12-,13-,14-/m0/s1
• InChIKey: OUKHERZJDKNSHA-PYJNHQTQSA-N
• XLogP: -2.81
• TPSA: 165.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide (CID 102301306) is (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O.

What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is OUKHERZJDKNSHA-PYJNHQTQSA-N. The full InChI is InChI=1S/C19H32N6O6S2/c1-10(22-18(30)13(9-33)23-11(2)26)16(28)21-7-15(27)25-6-4-5-14(25)19(31)24-12(8-32)17(29)20-3/h10,12-14,32-33H,4-9H2,1-3H3,(H,20,29)(H,21,28)(H,22,30)(H,23,26)(H,24,31)/t10-,12-,13-,14-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 504.64 g/mol, XLogP of -2.81, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]-N-[(2R)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102301306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).