methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate

C30H35N3O8S2 — CID 160546035

About methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate

methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate (PubChem CID 160546035) has the molecular formula C30H35N3O8S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate
• PubChem CID: 160546035
• Molecular Formula: C30H35N3O8S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.19
• IUPAC Name: methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OC)S(=O)(=O)CC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
• InChI: InChI=1S/C30H35N3O8S2/c1-6-14-33(30(36)41-5)43(37,38)20-25(34)24-19-42-28(31-24)18-32(15-10-13-22-11-8-7-9-12-22)29(35)23-16-26(39-3)21(2)27(17-23)40-4/h6-9,11-12,16-17,19H,1,10,13-15,18,20H2,2-5H3
• InChIKey: QXLBQKHOXMPXDC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate?

The IUPAC name of methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate (CID 160546035) is methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate.

What is the SMILES notation for methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate?

The canonical SMILES for methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate is C=CCN(C(=O)OC)S(=O)(=O)CC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1.

What is the InChIKey of methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate?

The InChIKey is QXLBQKHOXMPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8S2/c1-6-14-33(30(36)41-5)43(37,38)20-25(34)24-19-42-28(31-24)18-32(15-10-13-22-11-8-7-9-12-22)29(35)23-16-26(39-3)21(2)27(17-23)40-4/h6-9,11-12,16-17,19H,1,10,13-15,18,20H2,2-5H3.

What are the key properties of methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate?

methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate has a molecular weight of 629.76 g/mol, XLogP of 4.51, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-1,3-thiazol-4-yl]-2-oxoethyl]sulfonyl-N-prop-2-enylcarbamate is sourced from PubChem (CID 160546035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).