(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide

C164H225F6N29O19 — CID 157110761

IUPAC(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)CC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)N[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C29H39FN4O3.C28H41FN4O3.C27H31FN6O3.C27H38FN5O3.C27H40FN5O3.C26H36FN5O4/c1-3-20-8-4-5-13-34(20)25(36)15-23(32-28(37)19-16-29(17-19)11-7-12-29)24(35)14-18(2)27-31-22-10-6-9-21(30)26(22)33-27;1-6-19-10-7-8-15-33(19)25(36)17-22(30-24(35)13-14-28(3,4)5)23(34)16-18(2)27-31-21-12-9-11-20(29)26(21)32-27;1-3-17-9-6-7-14-34(17)27(36)33-25(32-26-30-19-11-4-5-13-22(19)37-26)21(35)15-16(2)24-29-20-12-8-10-18(28)23(20)31-24;1-3-19-10-5-8-15-33(19)24(35)17-22(30-27(36)32-13-6-4-7-14-32)23(34)16-18(2)26-29-21-12-9-11-20(28)25(21)31-26;1-6-19-10-7-8-13-33(19)24(35)15-22(30-27(36)32(5)16-17(2)3)23(34)14-18(4)26-29-21-12-9-11-20(28)25(21)31-26;1-3-18-7-4-5-10-32(18)23(34)16-21(29-26(35)31-11-13-36-14-12-31)22(33)15-17(2)25-28-20-9-6-8-19(27)24(20)30-25/h6,9-10,18-20,23H,3-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);9,11-12,18-19,22H,6-8,10,13-17H2,1-5H3,(H,30,35)(H,31,32);4-5,8,10-13,16-17,25H,3,6-7,9,14-15H2,1-2H3,(H,29,31)(H,30,32)(H,33,36);9,11-12,18-19,22H,3-8,10,13-17H2,1-2H3,(H,29,31)(H,30,36);9,11-12,17-19,22H,6-8,10,13-16H2,1-5H3,(H,29,31)(H,30,36);6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,28,30)(H,29,35)/t18-,20+,23+;18-,19+,22+;16-,17+,25+;2*18-,19+,22+;17-,18+,21+/m111111/s1
InChIKeyAGUZQSAIAGYXGC-GVJIKGCGSA-N
MW3020.78 g/mol
LogP28.06
Rot. Bonds53

About (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide

(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide (PubChem CID 157110761) has the molecular formula C164H225F6N29O19 and a molecular weight of 3020.78 g/mol. Its IUPAC name is (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
PubChem CID157110761
Molecular FormulaC164H225F6N29O19
Molecular Weight3020.78 g/mol
Exact Mass3018.74
IUPAC Name(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)CC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)N[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C29H39FN4O3.C28H41FN4O3.C27H31FN6O3.C27H38FN5O3.C27H40FN5O3.C26H36FN5O4/c1-3-20-8-4-5-13-34(20)25(36)15-23(32-28(37)19-16-29(17-19)11-7-12-29)24(35)14-18(2)27-31-22-10-6-9-21(30)26(22)33-27;1-6-19-10-7-8-15-33(19)25(36)17-22(30-24(35)13-14-28(3,4)5)23(34)16-18(2)27-31-21-12-9-11-20(29)26(21)32-27;1-3-17-9-6-7-14-34(17)27(36)33-25(32-26-30-19-11-4-5-13-22(19)37-26)21(35)15-16(2)24-29-20-12-8-10-18(28)23(20)31-24;1-3-19-10-5-8-15-33(19)24(35)17-22(30-27(36)32-13-6-4-7-14-32)23(34)16-18(2)26-29-21-12-9-11-20(28)25(21)31-26;1-6-19-10-7-8-13-33(19)24(35)15-22(30-27(36)32(5)16-17(2)3)23(34)14-18(4)26-29-21-12-9-11-20(28)25(21)31-26;1-3-18-7-4-5-10-32(18)23(34)16-21(29-26(35)31-11-13-36-14-12-31)22(33)15-17(2)25-28-20-9-6-8-19(27)24(20)30-25/h6,9-10,18-20,23H,3-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);9,11-12,18-19,22H,6-8,10,13-17H2,1-5H3,(H,30,35)(H,31,32);4-5,8,10-13,16-17,25H,3,6-7,9,14-15H2,1-2H3,(H,29,31)(H,30,32)(H,33,36);9,11-12,18-19,22H,3-8,10,13-17H2,1-2H3,(H,29,31)(H,30,36);9,11-12,17-19,22H,6-8,10,13-16H2,1-5H3,(H,29,31)(H,30,36);6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,28,30)(H,29,35)/t18-,20+,23+;18-,19+,22+;16-,17+,25+;2*18-,19+,22+;17-,18+,21+/m111111/s1
InChIKeyAGUZQSAIAGYXGC-GVJIKGCGSA-N
XLogP28.06
TPSA610.90 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003020.78
LogP ≤ 528.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide
CID 162292421
2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545143
2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide
CID 158215330
N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545254
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545247
N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
CID 155164597
(2S)-2-ethyl-N-[(1S)-2-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1-[[methyl(2-methylpropyl)carbamoyl]amino]-2-oxoethyl]piperidine-1-carboxamide
CID 155179447
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 138545307
N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
CID 157093239
3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide
CID 162292430
N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide
CID 162295080
(3S,6R)-3-amino-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)heptane-1,4-dione;tert-butyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate;2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide;3-(dimethylamino)-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]propanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4-methylpentanamide;2-methylpropyl N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]carbamate
CID 157244286

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide (CID 157110761) is (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N(C)CC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCCCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)N[C@H](Nc1nc2ccccc2o1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
The InChIKey is AGUZQSAIAGYXGC-GVJIKGCGSA-N. The full InChI is InChI=1S/C29H39FN4O3.C28H41FN4O3.C27H31FN6O3.C27H38FN5O3.C27H40FN5O3.C26H36FN5O4/c1-3-20-8-4-5-13-34(20)25(36)15-23(32-28(37)19-16-29(17-19)11-7-12-29)24(35)14-18(2)27-31-22-10-6-9-21(30)26(22)33-27;1-6-19-10-7-8-15-33(19)25(36)17-22(30-24(35)13-14-28(3,4)5)23(34)16-18(2)27-31-21-12-9-11-20(29)26(21)32-27;1-3-17-9-6-7-14-34(17)27(36)33-25(32-26-30-19-11-4-5-13-22(19)37-26)21(35)15-16(2)24-29-20-12-8-10-18(28)23(20)31-24;1-3-19-10-5-8-15-33(19)24(35)17-22(30-27(36)32-13-6-4-7-14-32)23(34)16-18(2)26-29-21-12-9-11-20(28)25(21)31-26;1-6-19-10-7-8-13-33(19)24(35)15-22(30-27(36)32(5)16-17(2)3)23(34)14-18(4)26-29-21-12-9-11-20(28)25(21)31-26;1-3-18-7-4-5-10-32(18)23(34)16-21(29-26(35)31-11-13-36-14-12-31)22(33)15-17(2)25-28-20-9-6-8-19(27)24(20)30-25/h6,9-10,18-20,23H,3-5,7-8,11-17H2,1-2H3,(H,31,33)(H,32,37);9,11-12,18-19,22H,6-8,10,13-17H2,1-5H3,(H,30,35)(H,31,32);4-5,8,10-13,16-17,25H,3,6-7,9,14-15H2,1-2H3,(H,29,31)(H,30,32)(H,33,36);9,11-12,18-19,22H,3-8,10,13-17H2,1-2H3,(H,29,31)(H,30,36);9,11-12,17-19,22H,6-8,10,13-16H2,1-5H3,(H,29,31)(H,30,36);6,8-9,17-18,21H,3-5,7,10-16H2,1-2H3,(H,28,30)(H,29,35)/t18-,20+,23+;18-,19+,22+;16-,17+,25+;2*18-,19+,22+;17-,18+,21+/m111111/s1.
What are the key properties of (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide?
(2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide has a molecular weight of 3020.78 g/mol, XLogP of 28.06, 53 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,4R)-1-(1,3-benzoxazol-2-ylamino)-4-(4-fluoro-1H-benzimidazol-2-yl)-2-oxopentyl]-2-ethylpiperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-1-methyl-1-(2-methylpropyl)urea;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]morpholine-4-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]piperidine-1-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]spiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 157110761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).