magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride

C143H154BrCl9F8MgN16O26 — CID 163457931

IUPACmagnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride
SMILESCC(C)(C)OC(=O)n1c(C(=O)O)cc2ccc(F)c(Cl)c21.CC(C)(C)OC(=O)n1ccc2ccc(F)c(Cl)c21.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.Fc1ccc2cc[nH]c2c1Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccc(F)c(Cl)c2[nH]1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.O=C(O)c1cc2ccc(F)c(Cl)c2[nH]1.O=[N+]([O-])c1cccc(F)c1Cl.[Br-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C26H30ClFN2O5.C25H29ClFN3O4.C24H26ClFN4O3.C16H26N2O4.C14H13ClFNO4.C13H13ClFNO2.C9H5ClFNO2.C8H5ClFN.C6H3ClFNO2.C2H3.BrH.ClH.Mg/c1-35-26(34)20(11-15-4-2-3-5-21(15)31)30-25(33)17(10-14-6-7-14)13-22(32)19-12-16-8-9-18(28)23(27)24(16)29-19;26-22-17(27)8-7-15-11-18(29-23(15)22)21(32)12-16(9-13-5-6-13)25(34)30-19(24(28)33)10-14-3-1-2-4-20(14)31;25-21-17(26)8-7-15-11-19(29-22(15)21)24(33)30-18(9-13-5-6-13)23(32)28-16(12-27)10-14-3-1-2-4-20(14)31;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-14(2,3)21-13(20)17-9(12(18)19)6-7-4-5-8(16)10(15)11(7)17;1-13(2,3)18-12(17)16-7-6-8-4-5-9(15)10(14)11(8)16;10-7-5(11)2-1-4-3-6(9(13)14)12-8(4)7;9-7-6(10)2-1-5-3-4-11-8(5)7;7-6-4(8)2-1-3-5(6)9(10)11;1-2;;;/h8-9,12,14-15,17,20,29H,2-7,10-11,13H2,1H3,(H,30,33);7-8,11,13-14,16,19,29H,1-6,9-10,12H2,(H2,28,33)(H,30,34);7-8,11,13-14,16,18,29H,1-6,9-10H2,(H,28,32)(H,30,33);10-13H,2-9,17H2,1H3,(H,18,20);4-6H,1-3H3,(H,18,19);4-7H,1-3H3;1-3,12H,(H,13,14);1-4,11H;1-3H;1H,2H2;2*1H;/q;;;;;;;;;-1;;;+2/p-1/t15-,17+,20-;14-,16+,19-;14-,16-,18-;11-,12-,13-;;;;;;;;;/m0000........./s1
InChIKeyIOWPZMQWPVNYHG-CIJPPXFMSA-M
MW3088.16 g/mol
LogP27.55
Rot. Bonds38

About magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride

magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride (PubChem CID 163457931) has the molecular formula C143H154BrCl9F8MgN16O26 and a molecular weight of 3088.16 g/mol. Its IUPAC name is magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride.

Molecular Properties

Compound Namemagnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride
PubChem CID163457931
Molecular FormulaC143H154BrCl9F8MgN16O26
Molecular Weight3088.16 g/mol
Exact Mass3080.73
IUPAC Namemagnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride
SMILESCC(C)(C)OC(=O)n1c(C(=O)O)cc2ccc(F)c(Cl)c21.CC(C)(C)OC(=O)n1ccc2ccc(F)c(Cl)c21.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.Fc1ccc2cc[nH]c2c1Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccc(F)c(Cl)c2[nH]1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.O=C(O)c1cc2ccc(F)c(Cl)c2[nH]1.O=[N+]([O-])c1cccc(F)c1Cl.[Br-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C26H30ClFN2O5.C25H29ClFN3O4.C24H26ClFN4O3.C16H26N2O4.C14H13ClFNO4.C13H13ClFNO2.C9H5ClFNO2.C8H5ClFN.C6H3ClFNO2.C2H3.BrH.ClH.Mg/c1-35-26(34)20(11-15-4-2-3-5-21(15)31)30-25(33)17(10-14-6-7-14)13-22(32)19-12-16-8-9-18(28)23(27)24(16)29-19;26-22-17(27)8-7-15-11-18(29-23(15)22)21(32)12-16(9-13-5-6-13)25(34)30-19(24(28)33)10-14-3-1-2-4-20(14)31;25-21-17(26)8-7-15-11-19(29-22(15)21)24(33)30-18(9-13-5-6-13)23(32)28-16(12-27)10-14-3-1-2-4-20(14)31;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-14(2,3)21-13(20)17-9(12(18)19)6-7-4-5-8(16)10(15)11(7)17;1-13(2,3)18-12(17)16-7-6-8-4-5-9(15)10(14)11(8)16;10-7-5(11)2-1-4-3-6(9(13)14)12-8(4)7;9-7-6(10)2-1-5-3-4-11-8(5)7;7-6-4(8)2-1-3-5(6)9(10)11;1-2;;;/h8-9,12,14-15,17,20,29H,2-7,10-11,13H2,1H3,(H,30,33);7-8,11,13-14,16,19,29H,1-6,9-10,12H2,(H2,28,33)(H,30,34);7-8,11,13-14,16,18,29H,1-6,9-10H2,(H,28,32)(H,30,33);10-13H,2-9,17H2,1H3,(H,18,20);4-6H,1-3H3,(H,18,19);4-7H,1-3H3;1-3,12H,(H,13,14);1-4,11H;1-3H;1H,2H2;2*1H;/q;;;;;;;;;-1;;;+2/p-1/t15-,17+,20-;14-,16+,19-;14-,16-,18-;11-,12-,13-;;;;;;;;;/m0000........./s1
InChIKeyIOWPZMQWPVNYHG-CIJPPXFMSA-M
XLogP27.55
TPSA652.57 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003088.16
LogP ≤ 527.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride?
The IUPAC name of magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride (CID 163457931) is magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride.
What is the SMILES notation for magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride?
The canonical SMILES for magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride is CC(C)(C)OC(=O)n1c(C(=O)O)cc2ccc(F)c(Cl)c21.CC(C)(C)OC(=O)n1ccc2ccc(F)c(Cl)c21.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](N)CC1CC1.Cl.Fc1ccc2cc[nH]c2c1Cl.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccc(F)c(Cl)c2[nH]1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.O=C(O)c1cc2ccc(F)c(Cl)c2[nH]1.O=[N+]([O-])c1cccc(F)c1Cl.[Br-].[H][C-]=C.[Mg+2].
What is the InChIKey of magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride?
The InChIKey is IOWPZMQWPVNYHG-CIJPPXFMSA-M. The full InChI is InChI=1S/C26H30ClFN2O5.C25H29ClFN3O4.C24H26ClFN4O3.C16H26N2O4.C14H13ClFNO4.C13H13ClFNO2.C9H5ClFNO2.C8H5ClFN.C6H3ClFNO2.C2H3.BrH.ClH.Mg/c1-35-26(34)20(11-15-4-2-3-5-21(15)31)30-25(33)17(10-14-6-7-14)13-22(32)19-12-16-8-9-18(28)23(27)24(16)29-19;26-22-17(27)8-7-15-11-18(29-23(15)22)21(32)12-16(9-13-5-6-13)25(34)30-19(24(28)33)10-14-3-1-2-4-20(14)31;25-21-17(26)8-7-15-11-19(29-22(15)21)24(33)30-18(9-13-5-6-13)23(32)28-16(12-27)10-14-3-1-2-4-20(14)31;1-22-16(21)13(9-11-4-2-3-5-14(11)19)18-15(20)12(17)8-10-6-7-10;1-14(2,3)21-13(20)17-9(12(18)19)6-7-4-5-8(16)10(15)11(7)17;1-13(2,3)18-12(17)16-7-6-8-4-5-9(15)10(14)11(8)16;10-7-5(11)2-1-4-3-6(9(13)14)12-8(4)7;9-7-6(10)2-1-5-3-4-11-8(5)7;7-6-4(8)2-1-3-5(6)9(10)11;1-2;;;/h8-9,12,14-15,17,20,29H,2-7,10-11,13H2,1H3,(H,30,33);7-8,11,13-14,16,19,29H,1-6,9-10,12H2,(H2,28,33)(H,30,34);7-8,11,13-14,16,18,29H,1-6,9-10H2,(H,28,32)(H,30,33);10-13H,2-9,17H2,1H3,(H,18,20);4-6H,1-3H3,(H,18,19);4-7H,1-3H3;1-3,12H,(H,13,14);1-4,11H;1-3H;1H,2H2;2*1H;/q;;;;;;;;;-1;;;+2/p-1/t15-,17+,20-;14-,16+,19-;14-,16-,18-;11-,12-,13-;;;;;;;;;/m0000........./s1.
What are the key properties of magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride?
magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride has a molecular weight of 3088.16 g/mol, XLogP of 27.55, 38 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;tert-butyl 7-chloro-6-fluoroindole-1-carboxylate;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-fluoro-1H-indole-2-carboxamide;7-chloro-6-fluoro-1H-indole;7-chloro-6-fluoro-1H-indole-2-carboxylic acid;7-chloro-6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid;2-chloro-1-fluoro-3-nitrobenzene;ethene;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;bromide;hydrochloride is sourced from PubChem (CID 163457931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).