2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

C39H47N9O10S4 — CID 160793128

About 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide

2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (PubChem CID 160793128) has the molecular formula C39H47N9O10S4 and a molecular weight of 930.13 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.

Molecular Properties

• Compound Name: 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
• PubChem CID: 160793128
• Molecular Formula: C39H47N9O10S4
• Molecular Weight: 930.13 g/mol
• Exact Mass: 929.23
• IUPAC Name: 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
• SMILES: CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)c(Sc2ncc[nH]2)s1.CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)cs1
• InChI: InChI=1S/C21H23N5O5S2.C18H24N4O5S2/c1-12(2)11-31-15-6-4-3-5-13(15)24-16(27)10-17(28)26-21-25-14(9-18(29)30)19(33-21)32-20-22-7-8-23-20;1-12(2)10-27-15-7-5-4-6-14(15)21-16(23)8-17(24)22-18-20-13(11-28-18)9-19-29(3,25)26/h3-8,12H,9-11H2,1-2H3,(H,22,23)(H,24,27)(H,29,30)(H,25,26,28);4-7,11-12,19H,8-10H2,1-3H3,(H,21,23)(H,20,22,24)
• InChIKey: SCBWOYGJZGSVNM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 272.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	930.13
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

The IUPAC name of 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide (CID 160793128) is 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide.

What is the SMILES notation for 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

The canonical SMILES for 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CC(=O)O)c(Sc2ncc[nH]2)s1.CC(C)COc1ccccc1NC(=O)CC(=O)Nc1nc(CNS(C)(=O)=O)cs1.

What is the InChIKey of 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

The InChIKey is SCBWOYGJZGSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2.C18H24N4O5S2/c1-12(2)11-31-15-6-4-3-5-13(15)24-16(27)10-17(28)26-21-25-14(9-18(29)30)19(33-21)32-20-22-7-8-23-20;1-12(2)10-27-15-7-5-4-6-14(15)21-16(23)8-17(24)22-18-20-13(11-28-18)9-19-29(3,25)26/h3-8,12H,9-11H2,1-2H3,(H,22,23)(H,24,27)(H,29,30)(H,25,26,28);4-7,11-12,19H,8-10H2,1-3H3,(H,21,23)(H,20,22,24).

What are the key properties of 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide?

2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide has a molecular weight of 930.13 g/mol, XLogP of 5.84, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide is sourced from PubChem (CID 160793128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).