(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C129H160N20O16S — CID 158330511

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccc2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccn2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2cnccn2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2nccs2)oc2ccccc12.COc1ccc(-c2oc3ccccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)cn1
InChIInChI=1S/C27H34N4O4.C27H33N3O3.C26H32N4O3.C25H31N5O3.C24H30N4O3S/c1-16(2)24(30-26(32)17(3)28)27(33)31-13-7-8-19(31)14-21-20-9-5-6-10-22(20)35-25(21)18-11-12-23(34-4)29-15-18;1-17(2)24(29-26(31)18(3)28)27(32)30-15-9-12-20(30)16-22-21-13-7-8-14-23(21)33-25(22)19-10-5-4-6-11-19;1-16(2)23(29-25(31)17(3)27)26(32)30-14-8-9-18(30)15-20-19-10-4-5-12-22(19)33-24(20)21-11-6-7-13-28-21;1-15(2)22(29-24(31)16(3)26)25(32)30-12-6-7-17(30)13-19-18-8-4-5-9-21(18)33-23(19)20-14-27-10-11-28-20;1-14(2)20(27-22(29)15(3)25)24(30)28-11-6-7-16(28)13-18-17-8-4-5-9-19(17)31-21(18)23-26-10-12-32-23/h5-6,9-12,15-17,19,24H,7-8,13-14,28H2,1-4H3,(H,30,32);4-8,10-11,13-14,17-18,20,24H,9,12,15-16,28H2,1-3H3,(H,29,31);4-7,10-13,16-18,23H,8-9,14-15,27H2,1-3H3,(H,29,31);4-5,8-11,14-17,22H,6-7,12-13,26H2,1-3H3,(H,29,31);4-5,8-10,12,14-16,20H,6-7,11,13,25H2,1-3H3,(H,27,29)/t17-,19-,24-;18-,20-,24-;17-,18-,23-;16-,17-,22-;15-,16-,20-/m00000/s1
InChIKeyGPYGNZSIOGDAAM-GHOUWAJKSA-N
MW2278.89 g/mol
LogP17.65
Rot. Bonds36

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 158330511) has the molecular formula C129H160N20O16S and a molecular weight of 2278.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID158330511
Molecular FormulaC129H160N20O16S
Molecular Weight2278.89 g/mol
Exact Mass2277.20
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccc2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccn2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2cnccn2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2nccs2)oc2ccccc12.COc1ccc(-c2oc3ccccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)cn1
InChIInChI=1S/C27H34N4O4.C27H33N3O3.C26H32N4O3.C25H31N5O3.C24H30N4O3S/c1-16(2)24(30-26(32)17(3)28)27(33)31-13-7-8-19(31)14-21-20-9-5-6-10-22(20)35-25(21)18-11-12-23(34-4)29-15-18;1-17(2)24(29-26(31)18(3)28)27(32)30-15-9-12-20(30)16-22-21-13-7-8-14-23(21)33-25(22)19-10-5-4-6-11-19;1-16(2)23(29-25(31)17(3)27)26(32)30-14-8-9-18(30)15-20-19-10-4-5-12-22(19)33-24(20)21-11-6-7-13-28-21;1-15(2)22(29-24(31)16(3)26)25(32)30-12-6-7-17(30)13-19-18-8-4-5-9-21(18)33-23(19)20-14-27-10-11-28-20;1-14(2)20(27-22(29)15(3)25)24(30)28-11-6-7-16(28)13-18-17-8-4-5-9-19(17)31-21(18)23-26-10-12-32-23/h5-6,9-12,15-17,19,24H,7-8,13-14,28H2,1-4H3,(H,30,32);4-8,10-11,13-14,17-18,20,24H,9,12,15-16,28H2,1-3H3,(H,29,31);4-7,10-13,16-18,23H,8-9,14-15,27H2,1-3H3,(H,29,31);4-5,8-11,14-17,22H,6-7,12-13,26H2,1-3H3,(H,29,31);4-5,8-10,12,14-16,20H,6-7,11,13,25H2,1-3H3,(H,27,29)/t17-,19-,24-;18-,20-,24-;17-,18-,23-;16-,17-,22-;15-,16-,20-/m00000/s1
InChIKeyGPYGNZSIOGDAAM-GHOUWAJKSA-N
XLogP17.65
TPSA516.53 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002278.89
LogP ≤ 517.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Analyze (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide with MolForge

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Related Compounds

5-[4-[2-(2-aminoethyl)phenyl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-(2-amino-1,3-thiazol-4-yl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-furo[3,2-c]pyridin-2-yl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-pyrazin-2-ylimidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-pyrazin-2-ylimidazolidine-2,4-dione
CID 157199493
(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158008125
4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159325048
6-[2-[[[5-(Furan-2-yl)pyridine-2-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[[[5-(furan-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 159798025
6-[2-[[2-Deuteriopropan-2-yl-[5-(furan-2-yl)pyridine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[dideuterio-[4-(furan-2-yl)phenyl]methyl]-propan-2-ylcarbamoyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[5-(furan-2-yl)thiophene-2-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 159995271
4-[(3-methyl-1-benzofuran-2-yl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidin-2-yl] formate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-(pyridin-2-ylmethoxy)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one
CID 161606509
benzylbenzene;3-benzyl-1-benzofuran;3-benzyl-1-benzothiophene;3-benzylfuran;4-benzyl-2-methylidene-3H-1,3-oxazole;4-benzyl-1,3-oxazole;1-benzylpiperazine;3-benzylpyran-2-one;2-benzylpyrazine;2-benzylpyridine;4-benzylpyridine;3-benzyl-1H-pyridin-2-one;3-benzylpyrrolidin-2-one;4-benzyl-1,3-thiazole;3-benzylthiophene;cyclohexylmethylbenzene
CID 163442536
4-(1-benzofuran-2-yl)-2-(furan-3-yl)-1,3-thiazole;4-(1-benzofuran-3-yl)-2-(furan-2-yl)-1,3-thiazole;5-(1-benzofuran-2-yl)-2-(furan-2-yl)-1,3-thiazole;5-(1-benzofuran-3-yl)-2-(furan-3-yl)-1,3-thiazole;bis(2-(furan-2-yl)-4-(6-methyl-1-benzofuran-2-yl)-1,3-thiazole);bis(2-(furan-3-yl)-4-(6-methyl-1-benzofuran-2-yl)-1,3-thiazole);4-(6-methyl-1-benzofuran-2-yl)-2-(1H-pyrrol-2-yl)-1,3-thiazole
CID 164968569
1-[2-amino-5-oxo-5-(2-propan-2-ylpyrrolidin-1-yl)pentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-(furo[3,2-c]pyridin-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(2-methyl-3-pyridinyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-(4-methyl-3-pyridinyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 167652187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 158330511) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccc2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2ccccn2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2cnccn2)oc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(-c2nccs2)oc2ccccc12.COc1ccc(-c2oc3ccccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)cn1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is GPYGNZSIOGDAAM-GHOUWAJKSA-N. The full InChI is InChI=1S/C27H34N4O4.C27H33N3O3.C26H32N4O3.C25H31N5O3.C24H30N4O3S/c1-16(2)24(30-26(32)17(3)28)27(33)31-13-7-8-19(31)14-21-20-9-5-6-10-22(20)35-25(21)18-11-12-23(34-4)29-15-18;1-17(2)24(29-26(31)18(3)28)27(32)30-15-9-12-20(30)16-22-21-13-7-8-14-23(21)33-25(22)19-10-5-4-6-11-19;1-16(2)23(29-25(31)17(3)27)26(32)30-14-8-9-18(30)15-20-19-10-4-5-12-22(19)33-24(20)21-11-6-7-13-28-21;1-15(2)22(29-24(31)16(3)26)25(32)30-12-6-7-17(30)13-19-18-8-4-5-9-21(18)33-23(19)20-14-27-10-11-28-20;1-14(2)20(27-22(29)15(3)25)24(30)28-11-6-7-16(28)13-18-17-8-4-5-9-19(17)31-21(18)23-26-10-12-32-23/h5-6,9-12,15-17,19,24H,7-8,13-14,28H2,1-4H3,(H,30,32);4-8,10-11,13-14,17-18,20,24H,9,12,15-16,28H2,1-3H3,(H,29,31);4-7,10-13,16-18,23H,8-9,14-15,27H2,1-3H3,(H,29,31);4-5,8-11,14-17,22H,6-7,12-13,26H2,1-3H3,(H,29,31);4-5,8-10,12,14-16,20H,6-7,11,13,25H2,1-3H3,(H,27,29)/t17-,19-,24-;18-,20-,24-;17-,18-,23-;16-,17-,22-;15-,16-,20-/m00000/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 2278.89 g/mol, XLogP of 17.65, 36 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[2-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyrazin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-pyridin-2-yl-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[2-(1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 158330511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).