3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide

C204H266N30O29S2 — CID 158927976

IUPAC3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
SMILESCCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CCC1CN(S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1O.CN1CCCC(c2c(CS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.COCCCCCNC(=O)c1cccc(OC)c1.COc1ccc2nc(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)[nH]c2c1.COc1cccc(C(=O)NCCc2nccn2C)c1.Cc1cccc2[nH]c(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc12.O=C(CCc1ncc(-c2ccccc2)[nH]1)NC[C@H](O)CN1CCc2ccccc2C1.O=C(CCn1cnc2ccccc21)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C28H39N3O5S.C26H35N3O6S.C24H28N4O2.C23H28N4O3.C23H28N4O2.C22H26N4O2.2C15H22N2O2.C14H17N3O2.C14H21NO3/c1-30-13-6-10-23(16-30)28-24(20-37(2,34)35)9-5-11-26(28)36-19-27(33)29-15-25(32)18-31-14-12-21-7-3-4-8-22(21)17-31;1-2-19-15-29(17-23(19)31)36(33,34)25-10-6-5-9-24(25)35-18-26(32)27-13-22(30)16-28-12-11-20-7-3-4-8-21(20)14-28;29-21(17-28-13-12-18-6-4-5-9-20(18)16-28)14-26-24(30)11-10-23-25-15-22(27-23)19-7-2-1-3-8-19;1-30-19-6-7-20-21(12-19)26-22(25-20)8-9-23(29)24-13-18(28)15-27-11-10-16-4-2-3-5-17(16)14-27;1-16-5-4-8-20-23(16)26-21(25-20)9-10-22(29)24-13-19(28)15-27-12-11-17-6-2-3-7-18(17)14-27;27-19(15-25-11-9-17-5-1-2-6-18(17)14-25)13-23-22(28)10-12-26-16-24-20-7-3-4-8-21(20)26;2*1-2-15(19)16-9-14(18)11-17-8-7-12-5-3-4-6-13(12)10-17;1-17-9-8-15-13(17)6-7-16-14(18)11-4-3-5-12(10-11)19-2;1-17-10-5-3-4-9-15-14(16)12-7-6-8-13(11-12)18-2/h3-5,7-9,11,23,25,32H,6,10,12-20H2,1-2H3,(H,29,33);3-10,19,22-23,30-31H,2,11-18H2,1H3,(H,27,32);1-9,15,21,29H,10-14,16-17H2,(H,25,27)(H,26,30);2-7,12,18,28H,8-11,13-15H2,1H3,(H,24,29)(H,25,26);2-8,19,28H,9-15H2,1H3,(H,24,29)(H,25,26);1-8,16,19,27H,9-15H2,(H,23,28);2*3-6,14,18H,2,7-11H2,1H3,(H,16,19);3-5,8-10H,6-7H2,1-2H3,(H,16,18);6-8,11H,3-5,9-10H2,1-2H3,(H,15,16)/t23?,25-;19?,22-,23?;21-;18-;2*19-;2*14-;;/m11000011../s1
InChIKeyJIRKZXFIJIVRQD-XGKALNIASA-N
MW3666.69 g/mol
LogP17.34
Rot. Bonds73

About 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide

3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide (PubChem CID 158927976) has the molecular formula C204H266N30O29S2 and a molecular weight of 3666.69 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
PubChem CID158927976
Molecular FormulaC204H266N30O29S2
Molecular Weight3666.69 g/mol
Exact Mass3663.97
IUPAC Name3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
SMILESCCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CCC1CN(S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1O.CN1CCCC(c2c(CS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.COCCCCCNC(=O)c1cccc(OC)c1.COc1ccc2nc(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)[nH]c2c1.COc1cccc(C(=O)NCCc2nccn2C)c1.Cc1cccc2[nH]c(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc12.O=C(CCc1ncc(-c2ccccc2)[nH]1)NC[C@H](O)CN1CCc2ccccc2C1.O=C(CCn1cnc2ccccc21)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C28H39N3O5S.C26H35N3O6S.C24H28N4O2.C23H28N4O3.C23H28N4O2.C22H26N4O2.2C15H22N2O2.C14H17N3O2.C14H21NO3/c1-30-13-6-10-23(16-30)28-24(20-37(2,34)35)9-5-11-26(28)36-19-27(33)29-15-25(32)18-31-14-12-21-7-3-4-8-22(21)17-31;1-2-19-15-29(17-23(19)31)36(33,34)25-10-6-5-9-24(25)35-18-26(32)27-13-22(30)16-28-12-11-20-7-3-4-8-21(20)14-28;29-21(17-28-13-12-18-6-4-5-9-20(18)16-28)14-26-24(30)11-10-23-25-15-22(27-23)19-7-2-1-3-8-19;1-30-19-6-7-20-21(12-19)26-22(25-20)8-9-23(29)24-13-18(28)15-27-11-10-16-4-2-3-5-17(16)14-27;1-16-5-4-8-20-23(16)26-21(25-20)9-10-22(29)24-13-19(28)15-27-12-11-17-6-2-3-7-18(17)14-27;27-19(15-25-11-9-17-5-1-2-6-18(17)14-25)13-23-22(28)10-12-26-16-24-20-7-3-4-8-21(20)26;2*1-2-15(19)16-9-14(18)11-17-8-7-12-5-3-4-6-13(12)10-17;1-17-9-8-15-13(17)6-7-16-14(18)11-4-3-5-12(10-11)19-2;1-17-10-5-3-4-9-15-14(16)12-7-6-8-13(11-12)18-2/h3-5,7-9,11,23,25,32H,6,10,12-20H2,1-2H3,(H,29,33);3-10,19,22-23,30-31H,2,11-18H2,1H3,(H,27,32);1-9,15,21,29H,10-14,16-17H2,(H,25,27)(H,26,30);2-7,12,18,28H,8-11,13-15H2,1H3,(H,24,29)(H,25,26);2-8,19,28H,9-15H2,1H3,(H,24,29)(H,25,26);1-8,16,19,27H,9-15H2,(H,23,28);2*3-6,14,18H,2,7-11H2,1H3,(H,16,19);3-5,8-10H,6-7H2,1-2H3,(H,16,18);6-8,11H,3-5,9-10H2,1-2H3,(H,15,16)/t23?,25-;19?,22-,23?;21-;18-;2*19-;2*14-;;/m11000011../s1
InChIKeyJIRKZXFIJIVRQD-XGKALNIASA-N
XLogP17.34
TPSA750.81 Ų
H-Bond Donors22
H-Bond Acceptors45
Rotatable Bonds73
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003666.69
LogP ≤ 517.34
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide (CID 158927976) is 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide is CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CCC1CN(S(=O)(=O)c2ccccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)CC1O.CN1CCCC(c2c(CS(C)(=O)=O)cccc2OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1.COCCCCCNC(=O)c1cccc(OC)c1.COc1ccc2nc(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)[nH]c2c1.COc1cccc(C(=O)NCCc2nccn2C)c1.Cc1cccc2[nH]c(CCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc12.O=C(CCc1ncc(-c2ccccc2)[nH]1)NC[C@H](O)CN1CCc2ccccc2C1.O=C(CCn1cnc2ccccc21)NC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide?
The InChIKey is JIRKZXFIJIVRQD-XGKALNIASA-N. The full InChI is InChI=1S/C28H39N3O5S.C26H35N3O6S.C24H28N4O2.C23H28N4O3.C23H28N4O2.C22H26N4O2.2C15H22N2O2.C14H17N3O2.C14H21NO3/c1-30-13-6-10-23(16-30)28-24(20-37(2,34)35)9-5-11-26(28)36-19-27(33)29-15-25(32)18-31-14-12-21-7-3-4-8-22(21)17-31;1-2-19-15-29(17-23(19)31)36(33,34)25-10-6-5-9-24(25)35-18-26(32)27-13-22(30)16-28-12-11-20-7-3-4-8-21(20)14-28;29-21(17-28-13-12-18-6-4-5-9-20(18)16-28)14-26-24(30)11-10-23-25-15-22(27-23)19-7-2-1-3-8-19;1-30-19-6-7-20-21(12-19)26-22(25-20)8-9-23(29)24-13-18(28)15-27-11-10-16-4-2-3-5-17(16)14-27;1-16-5-4-8-20-23(16)26-21(25-20)9-10-22(29)24-13-19(28)15-27-12-11-17-6-2-3-7-18(17)14-27;27-19(15-25-11-9-17-5-1-2-6-18(17)14-25)13-23-22(28)10-12-26-16-24-20-7-3-4-8-21(20)26;2*1-2-15(19)16-9-14(18)11-17-8-7-12-5-3-4-6-13(12)10-17;1-17-9-8-15-13(17)6-7-16-14(18)11-4-3-5-12(10-11)19-2;1-17-10-5-3-4-9-15-14(16)12-7-6-8-13(11-12)18-2/h3-5,7-9,11,23,25,32H,6,10,12-20H2,1-2H3,(H,29,33);3-10,19,22-23,30-31H,2,11-18H2,1H3,(H,27,32);1-9,15,21,29H,10-14,16-17H2,(H,25,27)(H,26,30);2-7,12,18,28H,8-11,13-15H2,1H3,(H,24,29)(H,25,26);2-8,19,28H,9-15H2,1H3,(H,24,29)(H,25,26);1-8,16,19,27H,9-15H2,(H,23,28);2*3-6,14,18H,2,7-11H2,1H3,(H,16,19);3-5,8-10H,6-7H2,1-2H3,(H,16,18);6-8,11H,3-5,9-10H2,1-2H3,(H,15,16)/t23?,25-;19?,22-,23?;21-;18-;2*19-;2*14-;;/m11000011../s1.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide?
3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide has a molecular weight of 3666.69 g/mol, XLogP of 17.34, 73 rotatable bonds, 22 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)sulfonylphenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(6-methoxy-1H-benzimidazol-2-yl)propanamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(5-phenyl-1H-imidazol-2-yl)propanamide;bis(N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propanamide);3-methoxy-N-(5-methoxypentyl)benzamide;3-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 158927976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).