(2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate

C109H143N13O23S5 — CID 159033481

IUPAC(2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)NCc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)OCc1ccccc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)OCc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.Cc1ccc(S(=O)(=O)C/C(N)=N/CCC[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C30H42N4O6S2.C27H34N2O6S.C26H34N4O5S.C26H33N3O6S/c1-21(2)18-34(19-22(3)4)30(35)27(33-42(38,39)26-12-13-28-24(17-26)14-16-40-28)7-6-15-32-29(31)20-41(36,37)25-10-8-23(5)9-11-25;1-19(2)16-29(17-20(3)4)27(31)24(15-26(30)35-18-21-8-6-5-7-9-21)28-36(32,33)23-10-11-25-22(14-23)12-13-34-25;1-18(2)16-30(17-19(3)4)26(32)23(14-25(31)28-15-21-7-5-6-11-27-21)29-36(33,34)22-8-9-24-20(13-22)10-12-35-24;1-18(2)15-29(16-19(3)4)26(31)23(13-25(30)35-17-20-6-5-10-27-14-20)28-36(32,33)22-7-8-24-21(12-22)9-11-34-24/h8-14,16-17,21-22,27,33H,6-7,15,18-20H2,1-5H3,(H2,31,32);5-14,19-20,24,28H,15-18H2,1-4H3;5-13,18-19,23,29H,14-17H2,1-4H3,(H,28,31);5-12,14,18-19,23,28H,13,15-17H2,1-4H3/t27-;24-;2*23-/m0000/s1
InChIKeyJVECYFSARSAJIE-XZVAQPOKSA-N
MW2163.75 g/mol
LogP15.56
Rot. Bonds51

About (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate

(2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate (PubChem CID 159033481) has the molecular formula C109H143N13O23S5 and a molecular weight of 2163.75 g/mol. Its IUPAC name is (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate
PubChem CID159033481
Molecular FormulaC109H143N13O23S5
Molecular Weight2163.75 g/mol
Exact Mass2161.90
IUPAC Name(2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate
SMILESCC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)NCc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)OCc1ccccc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)OCc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.Cc1ccc(S(=O)(=O)C/C(N)=N/CCC[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C30H42N4O6S2.C27H34N2O6S.C26H34N4O5S.C26H33N3O6S/c1-21(2)18-34(19-22(3)4)30(35)27(33-42(38,39)26-12-13-28-24(17-26)14-16-40-28)7-6-15-32-29(31)20-41(36,37)25-10-8-23(5)9-11-25;1-19(2)16-29(17-20(3)4)27(31)24(15-26(30)35-18-21-8-6-5-7-9-21)28-36(32,33)23-10-11-25-22(14-23)12-13-34-25;1-18(2)16-30(17-19(3)4)26(32)23(14-25(31)28-15-21-7-5-6-11-27-21)29-36(33,34)22-8-9-24-20(13-22)10-12-35-24;1-18(2)15-29(16-19(3)4)26(31)23(13-25(30)35-17-20-6-5-10-27-14-20)28-36(32,33)22-7-8-24-21(12-22)9-11-34-24/h8-14,16-17,21-22,27,33H,6-7,15,18-20H2,1-5H3,(H2,31,32);5-14,19-20,24,28H,15-18H2,1-4H3;5-13,18-19,23,29H,14-17H2,1-4H3,(H,28,31);5-12,14,18-19,23,28H,13,15-17H2,1-4H3/t27-;24-;2*23-/m0000/s1
InChIKeyJVECYFSARSAJIE-XZVAQPOKSA-N
XLogP15.56
TPSA498.48 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds51
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002163.75
LogP ≤ 515.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
CID 157445903
N-[4-(1-benzofuran-5-ylsulfonyl)butyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;tert-butyl N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl]-N-(2-methylpropyl)carbamate;tert-butyl N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]propyl]-N-(pyridin-4-ylmethyl)carbamate
CID 160221640
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-cyclohexyl-4-methyl-N-(pyridin-2-ylmethyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-4-methyl-N,N-bis(pyridin-2-ylmethyl)pentanamide;N-[(5S)-5-(1-benzofuran-5-ylsulfonylamino)-2,2,7-trimethyl-4-oxooctyl]-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide;N-[(3S)-1-(6-ethyl-2-pyridinyl)-5-methyl-2-oxohexan-3-yl]-1-benzofuran-5-sulfonamide
CID 160330365
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-diethyl-N'-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-methyl-N-(2-methylpropyl)-N',N'-bis(pyridin-2-ylmethyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide
CID 161245111
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N',N'-bis[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N,N-bis(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-[(1,5-dimethylpyrazol-3-yl)methyl]-N'-methyl-N,N-bis(2-methylpropyl)butanediamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N'-methyl-N,N-bis(2-methylpropyl)-N'-(2-pyridin-2-ylethyl)butanediamide
CID 162209794

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate?
The IUPAC name of (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate (CID 159033481) is (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate.
What is the SMILES notation for (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate?
The canonical SMILES for (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate is CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)NCc1ccccn1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)OCc1ccccc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC(C)C)C(=O)[C@H](CC(=O)OCc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.Cc1ccc(S(=O)(=O)C/C(N)=N/CCC[C@H](NS(=O)(=O)c2ccc3occc3c2)C(=O)N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate?
The InChIKey is JVECYFSARSAJIE-XZVAQPOKSA-N. The full InChI is InChI=1S/C30H42N4O6S2.C27H34N2O6S.C26H34N4O5S.C26H33N3O6S/c1-21(2)18-34(19-22(3)4)30(35)27(33-42(38,39)26-12-13-28-24(17-26)14-16-40-28)7-6-15-32-29(31)20-41(36,37)25-10-8-23(5)9-11-25;1-19(2)16-29(17-20(3)4)27(31)24(15-26(30)35-18-21-8-6-5-7-9-21)28-36(32,33)23-10-11-25-22(14-23)12-13-34-25;1-18(2)16-30(17-19(3)4)26(32)23(14-25(31)28-15-21-7-5-6-11-27-21)29-36(33,34)22-8-9-24-20(13-22)10-12-35-24;1-18(2)15-29(16-19(3)4)26(31)23(13-25(30)35-17-20-6-5-10-27-14-20)28-36(32,33)22-7-8-24-21(12-22)9-11-34-24/h8-14,16-17,21-22,27,33H,6-7,15,18-20H2,1-5H3,(H2,31,32);5-14,19-20,24,28H,15-18H2,1-4H3;5-13,18-19,23,29H,14-17H2,1-4H3,(H,28,31);5-12,14,18-19,23,28H,13,15-17H2,1-4H3/t27-;24-;2*23-/m0000/s1.
What are the key properties of (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate?
(2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate has a molecular weight of 2163.75 g/mol, XLogP of 15.56, 51 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[1-amino-2-(4-methylphenyl)sulfonylethylidene]amino]-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)pentanamide;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-N'-(pyridin-2-ylmethyl)butanediamide;benzyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate;pyridin-3-ylmethyl (3S)-3-(1-benzofuran-5-ylsulfonylamino)-4-[bis(2-methylpropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 159033481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).