N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide

C32H42N4O5S — CID 58581486

About N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide

N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide (PubChem CID 58581486) has the molecular formula C32H42N4O5S and a molecular weight of 594.78 g/mol. Its IUPAC name is N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 58581486
• Molecular Formula: C32H42N4O5S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.29
• IUPAC Name: N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC(=O)CNC(=O)[C@@H](CNC(=O)c1cc2ccccc2s1)NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H42N4O5S/c1-31(2,3)21-14-19(15-22(28(21)39)32(4,5)6)12-13-26(37)36-23(29(40)35-18-27(38)33-7)17-34-30(41)25-16-20-10-8-9-11-24(20)42-25/h8-11,14-16,23,39H,12-13,17-18H2,1-7H3,(H,33,38)(H,34,41)(H,35,40)(H,36,37)/t23-/m1/s1
• InChIKey: LIGVBCKSBPVBKH-HSZRJFAPSA-N
• XLogP: 3.91
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide (CID 58581486) is N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide is CNC(=O)CNC(=O)[C@@H](CNC(=O)c1cc2ccccc2s1)NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide?

The InChIKey is LIGVBCKSBPVBKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H42N4O5S/c1-31(2,3)21-14-19(15-22(28(21)39)32(4,5)6)12-13-26(37)36-23(29(40)35-18-27(38)33-7)17-34-30(41)25-16-20-10-8-9-11-24(20)42-25/h8-11,14-16,23,39H,12-13,17-18H2,1-7H3,(H,33,38)(H,34,41)(H,35,40)(H,36,37)/t23-/m1/s1.

What are the key properties of N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide?

N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 594.78 g/mol, XLogP of 3.91, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).