(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

C153H218F5N25O19 — CID 157244286

IUPAC(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
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](N)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C27H39FN4O3.C27H38N4O3.C26H38FN5O3.2C26H37FN4O4.C21H29FN4O2/c1-5-19-9-6-7-14-32(19)25(35)16-22(29-24(34)13-12-17(2)3)23(33)15-18(4)27-30-21-11-8-10-20(28)26(21)31-27;1-4-20-9-5-6-13-31(20)25(34)16-22(28-24(33)15-19-11-12-19)23(32)14-18(3)27-29-21-10-7-8-17(2)26(21)30-27;1-5-18-9-6-7-13-32(18)24(35)16-21(28-23(34)12-14-31(3)4)22(33)15-17(2)26-29-20-11-8-10-19(27)25(20)30-26;1-6-17-10-7-8-13-31(17)22(33)15-20(29-25(34)35-26(3,4)5)21(32)14-16(2)24-28-19-12-9-11-18(27)23(19)30-24;1-5-18-9-6-7-12-31(18)23(33)14-21(29-26(34)35-15-16(2)3)22(32)13-17(4)25-28-20-11-8-10-19(27)24(20)30-25;1-3-14-7-4-5-10-26(14)19(28)12-16(23)18(27)11-13(2)21-24-17-9-6-8-15(22)20(17)25-21/h8,10-11,17-19,22H,5-7,9,12-16H2,1-4H3,(H,29,34)(H,30,31);7-8,10,18-20,22H,4-6,9,11-16H2,1-3H3,(H,28,33)(H,29,30);8,10-11,17-18,21H,5-7,9,12-16H2,1-4H3,(H,28,34)(H,29,30);9,11-12,16-17,20H,6-8,10,13-15H2,1-5H3,(H,28,30)(H,29,34);8,10-11,16-18,21H,5-7,9,12-15H2,1-4H3,(H,28,30)(H,29,34);6,8-9,13-14,16H,3-5,7,10-12,23H2,1-2H3,(H,24,25)/t18-,19+,22+;18-,20+,22+;17-,18+,21+;16-,17+,20+;17-,18+,21+;13-,14+,16+/m111111/s1
InChIKeyAVONJGBBABAAGU-AMENHXOCSA-N
MW2806.57 g/mol
LogP25.46
Rot. Bonds57

About (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

(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 (PubChem CID 157244286) has the molecular formula C153H218F5N25O19 and a molecular weight of 2806.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157244286
Molecular FormulaC153H218F5N25O19
Molecular Weight2806.57 g/mol
Exact Mass2804.68
IUPAC Name(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
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](N)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C27H39FN4O3.C27H38N4O3.C26H38FN5O3.2C26H37FN4O4.C21H29FN4O2/c1-5-19-9-6-7-14-32(19)25(35)16-22(29-24(34)13-12-17(2)3)23(33)15-18(4)27-30-21-11-8-10-20(28)26(21)31-27;1-4-20-9-5-6-13-31(20)25(34)16-22(28-24(33)15-19-11-12-19)23(32)14-18(3)27-29-21-10-7-8-17(2)26(21)30-27;1-5-18-9-6-7-13-32(18)24(35)16-21(28-23(34)12-14-31(3)4)22(33)15-17(2)26-29-20-11-8-10-19(27)25(20)30-26;1-6-17-10-7-8-13-31(17)22(33)15-20(29-25(34)35-26(3,4)5)21(32)14-16(2)24-28-19-12-9-11-18(27)23(19)30-24;1-5-18-9-6-7-12-31(18)23(33)14-21(29-26(34)35-15-16(2)3)22(32)13-17(4)25-28-20-11-8-10-19(27)24(20)30-25;1-3-14-7-4-5-10-26(14)19(28)12-16(23)18(27)11-13(2)21-24-17-9-6-8-15(22)20(17)25-21/h8,10-11,17-19,22H,5-7,9,12-16H2,1-4H3,(H,29,34)(H,30,31);7-8,10,18-20,22H,4-6,9,11-16H2,1-3H3,(H,28,33)(H,29,30);8,10-11,17-18,21H,5-7,9,12-16H2,1-4H3,(H,28,34)(H,29,30);9,11-12,16-17,20H,6-8,10,13-15H2,1-5H3,(H,28,30)(H,29,34);8,10-11,16-18,21H,5-7,9,12-15H2,1-4H3,(H,28,30)(H,29,34);6,8-9,13-14,16H,3-5,7,10-12,23H2,1-2H3,(H,24,25)/t18-,19+,22+;18-,20+,22+;17-,18+,21+;16-,17+,20+;17-,18+,21+;13-,14+,16+/m111111/s1
InChIKeyAVONJGBBABAAGU-AMENHXOCSA-N
XLogP25.46
TPSA589.58 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds57
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002806.57
LogP ≤ 525.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 155164556
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-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545025
[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
CID 138545215
N-[(2S)-5-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155179477
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
1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-3,3-dimethylcyclobutane-1-carboxamide
CID 155622253
(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
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-(1H-benzimidazol-2-yl)-1-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;1-benzyl-3-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]urea;4,4-dimethyl-N-[(3S,6R)-6-(4-methyl-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]pentanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-3-methylbutane-1-sulfonamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-methyl-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-4-methylpentanamide;N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide;4-methyl-N-[(3S,6R)-6-(4-methyl-1H-benzimidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]pentanamide
CID 162292438

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CCCCN1C(=O)C[C@H](N)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(C)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCN(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)OCC(C)C)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of (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?
The InChIKey is AVONJGBBABAAGU-AMENHXOCSA-N. The full InChI is InChI=1S/C27H39FN4O3.C27H38N4O3.C26H38FN5O3.2C26H37FN4O4.C21H29FN4O2/c1-5-19-9-6-7-14-32(19)25(35)16-22(29-24(34)13-12-17(2)3)23(33)15-18(4)27-30-21-11-8-10-20(28)26(21)31-27;1-4-20-9-5-6-13-31(20)25(34)16-22(28-24(33)15-19-11-12-19)23(32)14-18(3)27-29-21-10-7-8-17(2)26(21)30-27;1-5-18-9-6-7-13-32(18)24(35)16-21(28-23(34)12-14-31(3)4)22(33)15-17(2)26-29-20-11-8-10-19(27)25(20)30-26;1-6-17-10-7-8-13-31(17)22(33)15-20(29-25(34)35-26(3,4)5)21(32)14-16(2)24-28-19-12-9-11-18(27)23(19)30-24;1-5-18-9-6-7-12-31(18)23(33)14-21(29-26(34)35-15-16(2)3)22(32)13-17(4)25-28-20-11-8-10-19(27)24(20)30-25;1-3-14-7-4-5-10-26(14)19(28)12-16(23)18(27)11-13(2)21-24-17-9-6-8-15(22)20(17)25-21/h8,10-11,17-19,22H,5-7,9,12-16H2,1-4H3,(H,29,34)(H,30,31);7-8,10,18-20,22H,4-6,9,11-16H2,1-3H3,(H,28,33)(H,29,30);8,10-11,17-18,21H,5-7,9,12-16H2,1-4H3,(H,28,34)(H,29,30);9,11-12,16-17,20H,6-8,10,13-15H2,1-5H3,(H,28,30)(H,29,34);8,10-11,16-18,21H,5-7,9,12-15H2,1-4H3,(H,28,30)(H,29,34);6,8-9,13-14,16H,3-5,7,10-12,23H2,1-2H3,(H,24,25)/t18-,19+,22+;18-,20+,22+;17-,18+,21+;16-,17+,20+;17-,18+,21+;13-,14+,16+/m111111/s1.
What are the key properties of (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?
(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 has a molecular weight of 2806.57 g/mol, XLogP of 25.46, 57 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157244286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).