(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C30H44N4O6S — CID 59063002

About (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 59063002) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 59063002
• Molecular Formula: C30H44N4O6S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C30H44N4O6S/c1-20(2)18-34(41(38,39)23-11-12-26-22(16-23)13-14-40-26)19-25(35)24(15-21-9-7-6-8-10-21)32-29(37)28(30(3,4)5)33-27(36)17-31/h6-12,16,20,24-25,28,35H,13-15,17-19,31H2,1-5H3,(H,32,37)(H,33,36)/t24-,25+,28+/m0/s1
• InChIKey: PWQDSYAMLUVKOR-BXTSTYNKSA-N
• XLogP: 1.85
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 59063002) is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCO2.

What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is PWQDSYAMLUVKOR-BXTSTYNKSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-20(2)18-34(41(38,39)23-11-12-26-22(16-23)13-14-40-26)19-25(35)24(15-21-9-7-6-8-10-21)32-29(37)28(30(3,4)5)33-27(36)17-31/h6-12,16,20,24-25,28,35H,13-15,17-19,31H2,1-5H3,(H,32,37)(H,33,36)/t24-,25+,28+/m0/s1.

What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 588.77 g/mol, XLogP of 1.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 59063002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).