3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide

C104H131N13O15S8 — CID 158451463

IUPAC3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](C)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)N(Cc1cscn1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1csc(C(C)C)n1)C(=O)C(Cc1ccc2occc2c1)NCc1ccc2occc2c1.Cc1nc(CN([C@@H](C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C31H35N3O3S.C26H32N4O4S3.C24H33N3O4S2.C23H31N3O4S2/c1-20(2)17-34(18-26-19-38-30(33-26)21(3)4)31(35)27(15-22-5-7-28-24(13-22)9-11-36-28)32-16-23-6-8-29-25(14-23)10-12-37-29;1-18(2)11-29(12-19(3)4)26(31)24(10-21-14-35-16-27-21)30(13-22-15-36-17-28-22)37(32,33)23-5-6-25-20(9-23)7-8-34-25;1-16(2)12-26(13-17(3)4)24(28)18(5)27(14-21-15-32-19(6)25-21)33(29,30)22-7-8-23-20(11-22)9-10-31-23;1-16(2)12-25(13-17(3)4)23(27)18(5)26(14-20-11-24-15-31-20)32(28,29)21-6-7-22-19(10-21)8-9-30-22/h5-14,19-21,27,32H,15-18H2,1-4H3;5-9,14-19,24H,10-13H2,1-4H3;7-11,15-18H,12-14H2,1-6H3;6-11,15-18H,12-14H2,1-5H3/t;24-;2*18-/m.000/s1
InChIKeyHEAUYNNDONLIAS-PRRYQNSBSA-N
MW2059.80 g/mol
LogP21.96
Rot. Bonds43

About 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide

3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 158451463) has the molecular formula C104H131N13O15S8 and a molecular weight of 2059.80 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
PubChem CID158451463
Molecular FormulaC104H131N13O15S8
Molecular Weight2059.80 g/mol
Exact Mass2057.77
IUPAC Name3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](C)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)N(Cc1cscn1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1csc(C(C)C)n1)C(=O)C(Cc1ccc2occc2c1)NCc1ccc2occc2c1.Cc1nc(CN([C@@H](C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)cs1
InChIInChI=1S/C31H35N3O3S.C26H32N4O4S3.C24H33N3O4S2.C23H31N3O4S2/c1-20(2)17-34(18-26-19-38-30(33-26)21(3)4)31(35)27(15-22-5-7-28-24(13-22)9-11-36-28)32-16-23-6-8-29-25(14-23)10-12-37-29;1-18(2)11-29(12-19(3)4)26(31)24(10-21-14-35-16-27-21)30(13-22-15-36-17-28-22)37(32,33)23-5-6-25-20(9-23)7-8-34-25;1-16(2)12-26(13-17(3)4)24(28)18(5)27(14-21-15-32-19(6)25-21)33(29,30)22-7-8-23-20(11-22)9-10-31-23;1-16(2)12-25(13-17(3)4)23(27)18(5)26(14-20-11-24-15-31-20)32(28,29)21-6-7-22-19(10-21)8-9-30-22/h5-14,19-21,27,32H,15-18H2,1-4H3;5-9,14-19,24H,10-13H2,1-4H3;7-11,15-18H,12-14H2,1-6H3;6-11,15-18H,12-14H2,1-5H3/t;24-;2*18-/m.000/s1
InChIKeyHEAUYNNDONLIAS-PRRYQNSBSA-N
XLogP21.96
TPSA335.56 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002059.80
LogP ≤ 521.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Analyze 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide with MolForge

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Related Compounds

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 44199550
N-[(2S)-1-[2-(4-methoxyphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide
CID 44200012
1,3-thiazol-5-ylmethyl N-[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58276853
(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide
CID 58276904
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methylphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 58276909
N-[(2S)-1-[2-methylpropyl(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide
CID 58276912
N-[(2S)-1-[2-(4-methylphenyl)ethyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1-benzofuran-5-carboxamide
CID 58276922
(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 58276933
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-phenylethyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 58276957
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-hydroxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 68338162
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 122436405
(2S)-2-(1-benzofuran-6-ylsulfonylamino)-N-[2-(4-methoxyphenyl)ethyl]-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 155119618

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide (CID 158451463) is 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide is CC(C)CN(CC(C)C)C(=O)[C@H](C)N(Cc1cncs1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cscn1)N(Cc1cscn1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(Cc1csc(C(C)C)n1)C(=O)C(Cc1ccc2occc2c1)NCc1ccc2occc2c1.Cc1nc(CN([C@@H](C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)cs1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is HEAUYNNDONLIAS-PRRYQNSBSA-N. The full InChI is InChI=1S/C31H35N3O3S.C26H32N4O4S3.C24H33N3O4S2.C23H31N3O4S2/c1-20(2)17-34(18-26-19-38-30(33-26)21(3)4)31(35)27(15-22-5-7-28-24(13-22)9-11-36-28)32-16-23-6-8-29-25(14-23)10-12-37-29;1-18(2)11-29(12-19(3)4)26(31)24(10-21-14-35-16-27-21)30(13-22-15-36-17-28-22)37(32,33)23-5-6-25-20(9-23)7-8-34-25;1-16(2)12-26(13-17(3)4)24(28)18(5)27(14-21-15-32-19(6)25-21)33(29,30)22-7-8-23-20(11-22)9-10-31-23;1-16(2)12-25(13-17(3)4)23(27)18(5)26(14-20-11-24-15-31-20)32(28,29)21-6-7-22-19(10-21)8-9-30-22/h5-14,19-21,27,32H,15-18H2,1-4H3;5-9,14-19,24H,10-13H2,1-4H3;7-11,15-18H,12-14H2,1-6H3;6-11,15-18H,12-14H2,1-5H3/t;24-;2*18-/m.000/s1.
What are the key properties of 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide?
3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 2059.80 g/mol, XLogP of 21.96, 43 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-5-ylmethyl)amino]-N,N-bis(2-methylpropyl)propanamide;(2S)-2-[1-benzofuran-5-ylsulfonyl(1,3-thiazol-4-ylmethyl)amino]-N,N-bis(2-methylpropyl)-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 158451463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).