tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate

C32H42Cl2N4O3S — CID 68891032

About tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 68891032) has the molecular formula C32H42Cl2N4O3S and a molecular weight of 633.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 68891032
• Molecular Formula: C32H42Cl2N4O3S
• Molecular Weight: 633.69 g/mol
• Exact Mass: 632.24
• IUPAC Name: tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCN1C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C32H42Cl2N4O3S/c1-6-20(7-2)29(39)36-30-26(17-35)25-13-12-23(16-28(25)42-30)37(18-21-10-11-22(33)15-27(21)34)19-24-9-8-14-38(24)31(40)41-32(3,4)5/h10-11,15,20,23-24H,6-9,12-14,16,18-19H2,1-5H3,(H,36,39)/t23?,24-/m0/s1
• InChIKey: IVOGBDPVNUXLAS-CGAIIQECSA-N
• XLogP: 8.06
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate (CID 68891032) is tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate is CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCN1C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is IVOGBDPVNUXLAS-CGAIIQECSA-N. The full InChI is InChI=1S/C32H42Cl2N4O3S/c1-6-20(7-2)29(39)36-30-26(17-35)25-13-12-23(16-28(25)42-30)37(18-21-10-11-22(33)15-27(21)34)19-24-9-8-14-38(24)31(40)41-32(3,4)5/h10-11,15,20,23-24H,6-9,12-14,16,18-19H2,1-5H3,(H,36,39)/t23?,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 633.69 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[3-cyano-2-(2-ethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-[(2,4-dichlorophenyl)methyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68891032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).