ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate

C25H38N6O6S — CID 67761903

About ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate

ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate (PubChem CID 67761903) has the molecular formula C25H38N6O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
• PubChem CID: 67761903
• Molecular Formula: C25H38N6O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.26
• IUPAC Name: ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate
• SMILES: CCOC(=O)CN(CCOC)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2
• InChI: InChI=1S/C25H38N6O6S/c1-4-37-22(32)17-31(13-14-36-3)24(33)20(8-6-10-26-25-27-11-12-28-25)30-38(34,35)21-9-5-7-19-15-18(2)16-29-23(19)21/h5,7,9,11-12,18,20,29-30H,4,6,8,10,13-17H2,1-3H3,(H2,26,27,28)/t18?,20-/m0/s1
• InChIKey: FUTKEVPOBXWDOW-IJHRGXPZSA-N
• XLogP: 1.59
• TPSA: 154.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

The IUPAC name of ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate (CID 67761903) is ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate.

What is the SMILES notation for ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

The canonical SMILES for ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate is CCOC(=O)CN(CCOC)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cccc2c1NCC(C)C2.

What is the InChIKey of ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

The InChIKey is FUTKEVPOBXWDOW-IJHRGXPZSA-N. The full InChI is InChI=1S/C25H38N6O6S/c1-4-37-22(32)17-31(13-14-36-3)24(33)20(8-6-10-26-25-27-11-12-28-25)30-38(34,35)21-9-5-7-19-15-18(2)16-29-23(19)21/h5,7,9,11-12,18,20,29-30H,4,6,8,10,13-17H2,1-3H3,(H2,26,27,28)/t18?,20-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate?

ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate has a molecular weight of 550.68 g/mol, XLogP of 1.59, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-5-(1H-imidazol-2-ylamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 67761903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).