tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H39N3O6S — CID 59608494

About tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59608494) has the molecular formula C28H39N3O6S and a molecular weight of 554.76 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59608494
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occ(CN)c2c1
• InChI: InChI=1S/C28H39N3O6S/c1-19(2)16-31(38(34,35)22-11-12-26-23(14-22)21(15-29)18-36-26)17-25(32)24(13-20-9-7-6-8-10-20)30-27(33)37-28(3,4)5/h6-12,14,18-19,24-25,32H,13,15-17,29H2,1-5H3,(H,30,33)/t24-,25+/m0/s1/i1D3,2D3,16D2,19D
• InChIKey: HNVNEYDFWQJMID-KESKTDRZSA-N
• XLogP: 4.04
• TPSA: 135.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59608494) is tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occ(CN)c2c1.

What is the InChIKey of tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is HNVNEYDFWQJMID-KESKTDRZSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-19(2)16-31(38(34,35)22-11-12-26-23(14-22)21(15-29)18-36-26)17-25(32)24(13-20-9-7-6-8-10-20)30-27(33)37-28(3,4)5/h6-12,14,18-19,24-25,32H,13,15-17,29H2,1-5H3,(H,30,33)/t24-,25+/m0/s1/i1D3,2D3,16D2,19D.

What are the key properties of tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 554.76 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-4-[[3-(aminomethyl)-1-benzofuran-5-yl]sulfonyl-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59608494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).