(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide

C21H38N6O6S — CID 132515936

About (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 132515936) has the molecular formula C21H38N6O6S and a molecular weight of 502.64 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 132515936
• Molecular Formula: C21H38N6O6S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.26
• IUPAC Name: (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C21H38N6O6S/c1-10(2)7-14(26-21(33)15(9-34)25-13(6)28)20(32)24-12(5)19(31)23-8-16(29)27-17(11(3)4)18(22)30/h10-12,14-15,17,34H,7-9H2,1-6H3,(H2,22,30)(H,23,31)(H,24,32)(H,25,28)(H,26,33)(H,27,29)/t12-,14-,15-,17-/m0/s1
• InChIKey: CUTGROZSTGWRFE-QEWYBTABSA-N
• XLogP: -1.80
• TPSA: 188.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	7
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-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (CID 132515936) is (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The InChIKey is CUTGROZSTGWRFE-QEWYBTABSA-N. The full InChI is InChI=1S/C21H38N6O6S/c1-10(2)7-14(26-21(33)15(9-34)25-13(6)28)20(32)24-12(5)19(31)23-8-16(29)27-17(11(3)4)18(22)30/h10-12,14-15,17,34H,7-9H2,1-6H3,(H2,22,30)(H,23,31)(H,24,32)(H,25,28)(H,26,33)(H,27,29)/t12-,14-,15-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 502.64 g/mol, XLogP of -1.80, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 132515936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).