(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C21H38N6O5S — CID 11155998

About (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11155998) has the molecular formula C21H38N6O5S and a molecular weight of 486.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 11155998
• Molecular Formula: C21H38N6O5S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.26
• IUPAC Name: (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C21H38N6O5S/c1-12(2)17(18(23)29)26-20(31)16-8-6-10-27(16)21(32)14(7-4-5-9-22)25-19(30)15(11-33)24-13(3)28/h12,14-17,33H,4-11,22H2,1-3H3,(H2,23,29)(H,24,28)(H,25,30)(H,26,31)/t14-,15-,16-,17-/m0/s1
• InChIKey: MOOAZXXNYCJAEJ-QAETUUGQSA-N
• XLogP: -1.35
• TPSA: 176.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 11155998) is (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MOOAZXXNYCJAEJ-QAETUUGQSA-N. The full InChI is InChI=1S/C21H38N6O5S/c1-12(2)17(18(23)29)26-20(31)16-8-6-10-27(16)21(32)14(7-4-5-9-22)25-19(30)15(11-33)24-13(3)28/h12,14-17,33H,4-11,22H2,1-3H3,(H2,23,29)(H,24,28)(H,25,30)(H,26,31)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 486.64 g/mol, XLogP of -1.35, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-6-aminohexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11155998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).