N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C28H31N3O5S — CID 25317120

About N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25317120) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25317120
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O5S/c1-5-28(3,4)30-27(34)25(19-10-8-18(2)9-11-19)31(20-12-13-21-22(15-20)36-17-35-21)24(32)16-29-26(33)23-7-6-14-37-23/h6-15,25H,5,16-17H2,1-4H3,(H,29,33)(H,30,34)/t25-/m1/s1
• InChIKey: QUAQBXQDYNQVHG-RUZDIDTESA-N
• XLogP: 4.59
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 25317120) is N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is QUAQBXQDYNQVHG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-5-28(3,4)30-27(34)25(19-10-8-18(2)9-11-19)31(20-12-13-21-22(15-20)36-17-35-21)24(32)16-29-26(33)23-7-6-14-37-23/h6-15,25H,5,16-17H2,1-4H3,(H,29,33)(H,30,34)/t25-/m1/s1.

What are the key properties of N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-yl-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25317120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).