(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide

C34H54N6O5S — CID 158261618

About (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide

(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide (PubChem CID 158261618) has the molecular formula C34H54N6O5S and a molecular weight of 658.91 g/mol. Its IUPAC name is (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
• PubChem CID: 158261618
• Molecular Formula: C34H54N6O5S
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.39
• IUPAC Name: (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C34H54N6O5S/c1-8-21(6)31(28(42)16-24(11-9-10-14-35)33(44)39-26(32(36)43)15-19(2)3)40-34(45)27(37-22(7)41)18-30-38-25-13-12-23(20(4)5)17-29(25)46-30/h12-13,17,19-21,24,26-27,31H,8-11,14-16,18,35H2,1-7H3,(H2,36,43)(H,37,41)(H,39,44)(H,40,45)/t21-,24+,26-,27-,31-/m0/s1
• InChIKey: GHXYVTXYMKSUAB-GIBZAZOESA-N
• XLogP: 3.72
• TPSA: 186.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

The IUPAC name of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide (CID 158261618) is (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide.

What is the SMILES notation for (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

The canonical SMILES for (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

The InChIKey is GHXYVTXYMKSUAB-GIBZAZOESA-N. The full InChI is InChI=1S/C34H54N6O5S/c1-8-21(6)31(28(42)16-24(11-9-10-14-35)33(44)39-26(32(36)43)15-19(2)3)40-34(45)27(37-22(7)41)18-30-38-25-13-12-23(20(4)5)17-29(25)46-30/h12-13,17,19-21,24,26-27,31H,8-11,14-16,18,35H2,1-7H3,(H2,36,43)(H,37,41)(H,39,44)(H,40,45)/t21-,24+,26-,27-,31-/m0/s1.

What are the key properties of (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide?

(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide has a molecular weight of 658.91 g/mol, XLogP of 3.72, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide is sourced from PubChem (CID 158261618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).