(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid

C30H41N5O5S — CID 91237928

About (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid

(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid (PubChem CID 91237928) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid
• PubChem CID: 91237928
• Molecular Formula: C30H41N5O5S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.28
• IUPAC Name: (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(C(=O)[C@H](Cc2cnc[nH]2)NCc2ccccc2)[C@@H](CCCCNCC(C)C)C(=O)O)cc1
• InChI: InChI=1S/C30H41N5O5S/c1-22(2)18-31-16-8-7-11-28(30(37)38)35(41(39,40)26-14-12-23(3)13-15-26)29(36)27(17-25-20-32-21-34-25)33-19-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-22,27-28,31,33H,7-8,11,16-19H2,1-3H3,(H,32,34)(H,37,38)/t27-,28-/m0/s1
• InChIKey: FCDJXXYIWKZOTG-NSOVKSMOSA-N
• XLogP: 3.51
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid (CID 91237928) is (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(C(=O)[C@H](Cc2cnc[nH]2)NCc2ccccc2)[C@@H](CCCCNCC(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid?

The InChIKey is FCDJXXYIWKZOTG-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-22(2)18-31-16-8-7-11-28(30(37)38)35(41(39,40)26-14-12-23(3)13-15-26)29(36)27(17-25-20-32-21-34-25)33-19-24-9-5-4-6-10-24/h4-6,9-10,12-15,20-22,27-28,31,33H,7-8,11,16-19H2,1-3H3,(H,32,34)(H,37,38)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid?

(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid has a molecular weight of 583.76 g/mol, XLogP of 3.51, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]-(4-methylphenyl)sulfonylamino]-6-(2-methylpropylamino)hexanoic acid is sourced from PubChem (CID 91237928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).