(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

C76H87N11O11S3 — CID 158379245

About (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate

(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (PubChem CID 158379245) has the molecular formula C76H87N11O11S3 and a molecular weight of 1426.80 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
• PubChem CID: 158379245
• Molecular Formula: C76H87N11O11S3
• Molecular Weight: 1426.80 g/mol
• Exact Mass: 1425.57
• IUPAC Name: (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
• SMILES: CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1.Cc1cc(CN(C)C(=O)[C@@H](Cc2ccc3occc3c2)NCc2ccc3occc3c2)n(C)n1.Cc1nc(CN(CC(C)C)C(=O)[C@H](Cc2cscn2)NC(=O)OCc2ccc3occc3c2)cs1
• InChI: InChI=1S/C27H28N4O3.C25H28N4O4S2.C24H31N3O4S/c1-18-12-23(31(3)29-18)17-30(2)27(32)24(15-19-4-6-25-21(13-19)8-10-33-25)28-16-20-5-7-26-22(14-20)9-11-34-26;1-16(2)10-29(11-21-14-35-17(3)27-21)24(30)22(9-20-13-34-15-26-20)28-25(31)33-12-18-4-5-23-19(8-18)6-7-32-23;1-16(2)11-27(12-17(3)4)23(28)21(10-20-14-32-15-25-20)26-24(29)31-13-18-5-6-22-19(9-18)7-8-30-22/h4-14,24,28H,15-17H2,1-3H3;4-8,13-16,22H,9-12H2,1-3H3,(H,28,31);5-9,14-17,21H,10-13H2,1-4H3,(H,26,29)/t24-;22-;21-/m100/s1
• InChIKey: GVOUMPBHLRKYTR-AGXLKSBLSA-N
• XLogP: 14.62
• TPSA: 258.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.80
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

The IUPAC name of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate (CID 158379245) is (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate.

What is the SMILES notation for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

The canonical SMILES for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1.Cc1cc(CN(C)C(=O)[C@@H](Cc2ccc3occc3c2)NCc2ccc3occc3c2)n(C)n1.Cc1nc(CN(CC(C)C)C(=O)[C@H](Cc2cscn2)NC(=O)OCc2ccc3occc3c2)cs1.

What is the InChIKey of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

The InChIKey is GVOUMPBHLRKYTR-AGXLKSBLSA-N. The full InChI is InChI=1S/C27H28N4O3.C25H28N4O4S2.C24H31N3O4S/c1-18-12-23(31(3)29-18)17-30(2)27(32)24(15-19-4-6-25-21(13-19)8-10-33-25)28-16-20-5-7-26-22(14-20)9-11-34-26;1-16(2)10-29(11-21-14-35-17(3)27-21)24(30)22(9-20-13-34-15-26-20)28-25(31)33-12-18-4-5-23-19(8-18)6-7-32-23;1-16(2)11-27(12-17(3)4)23(28)21(10-20-14-32-15-25-20)26-24(29)31-13-18-5-6-22-19(9-18)7-8-30-22/h4-14,24,28H,15-17H2,1-3H3;4-8,13-16,22H,9-12H2,1-3H3,(H,28,31);5-9,14-17,21H,10-13H2,1-4H3,(H,26,29)/t24-;22-;21-/m100/s1.

What are the key properties of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate?

(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate has a molecular weight of 1426.80 g/mol, XLogP of 14.62, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide;1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 158379245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).