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

C28H31N3O6S — CID 98108691

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

N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108691) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108691
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O6S/c1-5-28(2,3)30-27(34)25(18-8-6-9-20(14-18)35-4)31(19-11-12-21-22(15-19)37-17-36-21)24(32)16-29-26(33)23-10-7-13-38-23/h6-15,25H,5,16-17H2,1-4H3,(H,29,33)(H,30,34)/t25-/m1/s1
• InChIKey: IDHSRJSNDIGNGR-RUZDIDTESA-N
• XLogP: 4.29
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 98108691) is N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCO2.

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

The InChIKey is IDHSRJSNDIGNGR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-5-28(2,3)30-27(34)25(18-8-6-9-20(14-18)35-4)31(19-11-12-21-22(15-19)37-17-36-21)24(32)16-29-26(33)23-10-7-13-38-23/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)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-yl-[(1R)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).