1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide

C110H136N18O17S6 — CID 161010459

About 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide

1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide (PubChem CID 161010459) has the molecular formula C110H136N18O17S6 and a molecular weight of 2174.81 g/mol. Its IUPAC name is 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide
• PubChem CID: 161010459
• Molecular Formula: C110H136N18O17S6
• Molecular Weight: 2174.81 g/mol
• Exact Mass: 2172.87
• IUPAC Name: 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1.CCn1cncc1CN([C@@H](C)C(=O)N(Cc1csc(C(C)C)n1)CC(C)C)S(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncs2)S(=O)(=O)c2ccc3occc3c2)n(C)n1.Cc1cc(COc2ccc(C[C@H](NC(=O)OCc3ccc4occc4c3)C(=O)N(CC(C)C)CC(C)C)cc2)nn1C
• InChI: InChI=1S/C33H42N4O5.C28H37N5O4S2.C25H31N5O4S2.C24H26N4O4S2/c1-22(2)18-37(19-23(3)4)32(38)30(34-33(39)42-20-26-9-12-31-27(16-26)13-14-40-31)17-25-7-10-29(11-8-25)41-21-28-15-24(5)36(6)35-28;1-7-31-18-29-13-24(31)16-33(39(35,36)25-8-9-26-22(12-25)10-11-37-26)21(6)28(34)32(14-19(2)3)15-23-17-38-27(30-23)20(4)5;1-17(2)13-29(14-21-10-18(3)27-28(21)5)25(31)19(4)30(15-22-12-26-16-35-22)36(32,33)23-6-7-24-20(11-23)8-9-34-24;1-16(2)10-28(11-20-9-25-14-34-20)23(29)21(8-19-13-33-15-26-19)27-24(30)32-12-17-3-4-22-18(7-17)5-6-31-22/h7-16,22-23,30H,17-21H2,1-6H3,(H,34,39);8-13,17-21H,7,14-16H2,1-6H3;6-12,16-17,19H,13-15H2,1-5H3;3-7,9,13-16,21H,8,10-12H2,1-2H3,(H,27,30)/t30-;21-;19-;21-/m0000/s1
• InChIKey: TXBGDFUBOGCHBO-PSYSHLMBSA-N
• XLogP: 20.59
• TPSA: 399.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.81
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?

The IUPAC name of 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide (CID 161010459) is 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cncs1)C(=O)[C@H](Cc1cscn1)NC(=O)OCc1ccc2occc2c1.CCn1cncc1CN([C@@H](C)C(=O)N(Cc1csc(C(C)C)n1)CC(C)C)S(=O)(=O)c1ccc2occc2c1.Cc1cc(CN(CC(C)C)C(=O)[C@H](C)N(Cc2cncs2)S(=O)(=O)c2ccc3occc3c2)n(C)n1.Cc1cc(COc2ccc(C[C@H](NC(=O)OCc3ccc4occc4c3)C(=O)N(CC(C)C)CC(C)C)cc2)nn1C.

What is the InChIKey of 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?

The InChIKey is TXBGDFUBOGCHBO-PSYSHLMBSA-N. The full InChI is InChI=1S/C33H42N4O5.C28H37N5O4S2.C25H31N5O4S2.C24H26N4O4S2/c1-22(2)18-37(19-23(3)4)32(38)30(34-33(39)42-20-26-9-12-31-27(16-26)13-14-40-31)17-25-7-10-29(11-8-25)41-21-28-15-24(5)36(6)35-28;1-7-31-18-29-13-24(31)16-33(39(35,36)25-8-9-26-22(12-25)10-11-37-26)21(6)28(34)32(14-19(2)3)15-23-17-38-27(30-23)20(4)5;1-17(2)13-29(14-21-10-18(3)27-28(21)5)25(31)19(4)30(15-22-12-26-16-35-22)36(32,33)23-6-7-24-20(11-23)8-9-34-24;1-16(2)10-28(11-20-9-25-14-34-20)23(29)21(8-19-13-33-15-26-19)27-24(30)32-12-17-3-4-22-18(7-17)5-6-31-22/h7-16,22-23,30H,17-21H2,1-6H3,(H,34,39);8-13,17-21H,7,14-16H2,1-6H3;6-12,16-17,19H,13-15H2,1-5H3;3-7,9,13-16,21H,8,10-12H2,1-2H3,(H,27,30)/t30-;21-;19-;21-/m0000/s1.

What are the key properties of 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide?

1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide has a molecular weight of 2174.81 g/mol, XLogP of 20.59, 45 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-5-ylmethyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-1-oxopropan-2-yl]carbamate;1-benzofuran-5-ylmethyl N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 161010459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).