(2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide

C154H205F8N27O18 — CID 157382510

IUPAC(2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCCC[C@@H]1C)C1=NC=C(c2ccc(F)cc2F)C1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC2)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N(C)C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1
InChIInChI=1S/C28H37FN4O3.C27H37FN4O3.2C26H38FN5O3.C25H27F2N5O4.C22H28F2N4O2/c1-17-7-10-21(22(29)12-17)24-16-30-28(32-24)18(2)13-25(34)23(31-26(35)14-20-8-9-20)15-27(36)33-11-5-4-6-19(33)3;1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28;1-15(2)8-11-23(33)30-21(13-24(34)32(7)16(3)4)26(35)29-18(6)25-28-14-22(31-25)19-10-9-17(5)12-20(19)27;1-7-32(8-2)24(34)14-21(30-23(33)12-9-16(3)4)26(35)29-18(6)25-28-15-22(31-25)19-11-10-17(5)13-20(19)27;1-14(24-28-13-21(29-24)17-6-5-16(26)11-18(17)27)9-22(33)19(12-23(34)32-7-3-4-8-32)30-25(35)20-10-15(2)36-31-20;1-13-5-3-4-8-28(13)21(29)11-19(25)22(30)27-14(2)20-9-15(12-26-20)17-7-6-16(23)10-18(17)24/h7,10,12,16,18-20,23H,4-6,8-9,11,13-15H2,1-3H3,(H,30,32)(H,31,35);8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34);9-10,12,14-16,18,21H,8,11,13H2,1-7H3,(H,28,31)(H,29,35)(H,30,33);10-11,13,15-16,18,21H,7-9,12,14H2,1-6H3,(H,28,31)(H,29,35)(H,30,33);5-6,10-11,13-14,19H,3-4,7-9,12H2,1-2H3,(H,28,29)(H,30,35);6-7,10,12-14,19H,3-5,8-9,11,25H2,1-2H3,(H,27,30)/t18-,19+,23+;19-,22+;2*18-,21-;14-,19+;13-,14-,19-/m110010/s1
InChIKeyBLAYKMPTCAJVEF-PIFQBHDRSA-N
MW2874.49 g/mol
LogP23.24
Rot. Bonds59

About (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide

(2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide (PubChem CID 157382510) has the molecular formula C154H205F8N27O18 and a molecular weight of 2874.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
PubChem CID157382510
Molecular FormulaC154H205F8N27O18
Molecular Weight2874.49 g/mol
Exact Mass2872.58
IUPAC Name(2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCCC[C@@H]1C)C1=NC=C(c2ccc(F)cc2F)C1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC2)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N(C)C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1
InChIInChI=1S/C28H37FN4O3.C27H37FN4O3.2C26H38FN5O3.C25H27F2N5O4.C22H28F2N4O2/c1-17-7-10-21(22(29)12-17)24-16-30-28(32-24)18(2)13-25(34)23(31-26(35)14-20-8-9-20)15-27(36)33-11-5-4-6-19(33)3;1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28;1-15(2)8-11-23(33)30-21(13-24(34)32(7)16(3)4)26(35)29-18(6)25-28-14-22(31-25)19-10-9-17(5)12-20(19)27;1-7-32(8-2)24(34)14-21(30-23(33)12-9-16(3)4)26(35)29-18(6)25-28-15-22(31-25)19-11-10-17(5)13-20(19)27;1-14(24-28-13-21(29-24)17-6-5-16(26)11-18(17)27)9-22(33)19(12-23(34)32-7-3-4-8-32)30-25(35)20-10-15(2)36-31-20;1-13-5-3-4-8-28(13)21(29)11-19(25)22(30)27-14(2)20-9-15(12-26-20)17-7-6-16(23)10-18(17)24/h7,10,12,16,18-20,23H,4-6,8-9,11,13-15H2,1-3H3,(H,30,32)(H,31,35);8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34);9-10,12,14-16,18,21H,8,11,13H2,1-7H3,(H,28,31)(H,29,35)(H,30,33);10-11,13,15-16,18,21H,7-9,12,14H2,1-6H3,(H,28,31)(H,29,35)(H,30,33);5-6,10-11,13-14,19H,3-4,7-9,12H2,1-2H3,(H,28,29)(H,30,35);6-7,10,12-14,19H,3-5,8-9,11,25H2,1-2H3,(H,27,30)/t18-,19+,23+;19-,22+;2*18-,21-;14-,19+;13-,14-,19-/m110010/s1
InChIKeyBLAYKMPTCAJVEF-PIFQBHDRSA-N
XLogP23.24
TPSA613.68 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds59
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002874.49
LogP ≤ 523.24
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Analyze (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide (CID 157382510) is (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide is CCN(CC)C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1ncc(-c2ccc(C)cc2F)[nH]1.C[C@H](NC(=O)[C@@H](N)CC(=O)N1CCCC[C@@H]1C)C1=NC=C(c2ccc(F)cc2F)C1.Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC2)C(=O)C[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CC3)[nH]2)c(F)c1.Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N(C)C(C)C)NC(=O)CCC(C)C)[nH]2)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
The InChIKey is BLAYKMPTCAJVEF-PIFQBHDRSA-N. The full InChI is InChI=1S/C28H37FN4O3.C27H37FN4O3.2C26H38FN5O3.C25H27F2N5O4.C22H28F2N4O2/c1-17-7-10-21(22(29)12-17)24-16-30-28(32-24)18(2)13-25(34)23(31-26(35)14-20-8-9-20)15-27(36)33-11-5-4-6-19(33)3;1-17(2)7-10-25(34)30-22(15-26(35)32-11-5-6-12-32)24(33)14-19(4)27-29-16-23(31-27)20-9-8-18(3)13-21(20)28;1-15(2)8-11-23(33)30-21(13-24(34)32(7)16(3)4)26(35)29-18(6)25-28-14-22(31-25)19-10-9-17(5)12-20(19)27;1-7-32(8-2)24(34)14-21(30-23(33)12-9-16(3)4)26(35)29-18(6)25-28-15-22(31-25)19-11-10-17(5)13-20(19)27;1-14(24-28-13-21(29-24)17-6-5-16(26)11-18(17)27)9-22(33)19(12-23(34)32-7-3-4-8-32)30-25(35)20-10-15(2)36-31-20;1-13-5-3-4-8-28(13)21(29)11-19(25)22(30)27-14(2)20-9-15(12-26-20)17-7-6-16(23)10-18(17)24/h7,10,12,16,18-20,23H,4-6,8-9,11,13-15H2,1-3H3,(H,30,32)(H,31,35);8-9,13,16-17,19,22H,5-7,10-12,14-15H2,1-4H3,(H,29,31)(H,30,34);9-10,12,14-16,18,21H,8,11,13H2,1-7H3,(H,28,31)(H,29,35)(H,30,33);10-11,13,15-16,18,21H,7-9,12,14H2,1-6H3,(H,28,31)(H,29,35)(H,30,33);5-6,10-11,13-14,19H,3-4,7-9,12H2,1-2H3,(H,28,29)(H,30,35);6-7,10,12-14,19H,3-5,8-9,11,25H2,1-2H3,(H,27,30)/t18-,19+,23+;19-,22+;2*18-,21-;14-,19+;13-,14-,19-/m110010/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
(2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide has a molecular weight of 2874.49 g/mol, XLogP of 23.24, 59 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;2-cyclopropyl-N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]acetamide;(2S)-N',N'-diethyl-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-2-(4-methylpentanoylamino)butanediamide;N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide;(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide is sourced from PubChem (CID 157382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).