sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite

C212H278Cl2N25NaO49 — CID 157411953

IUPACsodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite
SMILESC.C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1OC.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCl)cc1OC.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1OC.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(N)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)cc1.[Na+].[O-][Cl+][O-]
InChIInChI=1S/C47H60N6O11.C42H52N6O9.C29H34N2O8.C29H34N2O7.C22H21ClN2O5.C17H31N3O.C14H21N3O2.C11H21NO4.CH4.ClO2.Na/c1-9-12-13-14-23-61-45(58)53-40(48)31-17-19-32(20-18-31)50-41(54)35-24-30(11-3)37(60-8)25-34(35)33-21-22-36(42(55)49-26-29-15-16-29)51-39(33)44(57)63-27-62-43(56)38(28(4)10-2)52-46(59)64-47(5,6)7;1-6-9-10-11-20-55-42(53)48-37(44)28-14-16-29(17-15-28)46-38(49)32-21-27(8-3)34(54-5)22-31(32)30-18-19-33(39(50)45-23-26-12-13-26)47-36(30)41(52)57-24-56-40(51)35(43)25(4)7-2;1-6-16(3)17(4)28(35)38-15-39-29(36)25-20(10-11-23(31-25)26(32)30-14-18-8-9-18)21-13-24(37-5)19(7-2)12-22(21)27(33)34;1-6-17(3)18(4)28(34)37-16-38-29(35)26-22(10-11-24(31-26)27(33)30-14-19-8-9-19)23-13-25(36-5)20(7-2)12-21(23)15-32;1-3-14-8-15(11-26)17(9-19(14)29-2)16-6-7-18(21(27)24-10-13-4-5-13)25-20(16)22(28)30-12-23;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;;2-1-3;/h11,17-22,24-25,28-29,38H,3,9-10,12-16,23,26-27H2,1-2,4-8H3,(H,49,55)(H,50,54)(H,52,59)(H2,48,53,58);8,14-19,21-22,25-26,35H,3,6-7,9-13,20,23-24,43H2,1-2,4-5H3,(H,45,50)(H,46,49)(H2,44,48,53);7,10-13,16-18H,2,6,8-9,14-15H2,1,3-5H3,(H,30,32)(H,33,34);7,10-13,15,17-19H,2,6,8-9,14,16H2,1,3-5H3,(H,30,33);3,6-9,11,13H,1,4-5,10,12H2,2H3,(H,24,27);15-16H,1-14H2,(H,18,19);6-9H,2-5,10,15H2,1H3,(H2,16,17,18);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H4;;/q;;;;;;;;;-1;+1/t28-,38-;25-,35-;16-,17-;17-,18-;;;;7-,8-;;;/m0000...0.../s1
InChIKeyBOJUVLJSWUVNCR-LLZOZFIBSA-N
MW4054.58 g/mol
LogP30.55
Rot. Bonds88

About sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite

sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite (PubChem CID 157411953) has the molecular formula C212H278Cl2N25NaO49 and a molecular weight of 4054.58 g/mol. Its IUPAC name is sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite.

Molecular Properties

Compound Namesodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite
PubChem CID157411953
Molecular FormulaC212H278Cl2N25NaO49
Molecular Weight4054.58 g/mol
Exact Mass4050.93
IUPAC Namesodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite
SMILESC.C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1OC.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCl)cc1OC.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1OC.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(N)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)cc1.[Na+].[O-][Cl+][O-]
InChIInChI=1S/C47H60N6O11.C42H52N6O9.C29H34N2O8.C29H34N2O7.C22H21ClN2O5.C17H31N3O.C14H21N3O2.C11H21NO4.CH4.ClO2.Na/c1-9-12-13-14-23-61-45(58)53-40(48)31-17-19-32(20-18-31)50-41(54)35-24-30(11-3)37(60-8)25-34(35)33-21-22-36(42(55)49-26-29-15-16-29)51-39(33)44(57)63-27-62-43(56)38(28(4)10-2)52-46(59)64-47(5,6)7;1-6-9-10-11-20-55-42(53)48-37(44)28-14-16-29(17-15-28)46-38(49)32-21-27(8-3)34(54-5)22-31(32)30-18-19-33(39(50)45-23-26-12-13-26)47-36(30)41(52)57-24-56-40(51)35(43)25(4)7-2;1-6-16(3)17(4)28(35)38-15-39-29(36)25-20(10-11-23(31-25)26(32)30-14-18-8-9-18)21-13-24(37-5)19(7-2)12-22(21)27(33)34;1-6-17(3)18(4)28(34)37-16-38-29(35)26-22(10-11-24(31-26)27(33)30-14-19-8-9-19)23-13-25(36-5)20(7-2)12-21(23)15-32;1-3-14-8-15(11-26)17(9-19(14)29-2)16-6-7-18(21(27)24-10-13-4-5-13)25-20(16)22(28)30-12-23;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;;2-1-3;/h11,17-22,24-25,28-29,38H,3,9-10,12-16,23,26-27H2,1-2,4-8H3,(H,49,55)(H,50,54)(H,52,59)(H2,48,53,58);8,14-19,21-22,25-26,35H,3,6-7,9-13,20,23-24,43H2,1-2,4-5H3,(H,45,50)(H,46,49)(H2,44,48,53);7,10-13,16-18H,2,6,8-9,14-15H2,1,3-5H3,(H,30,32)(H,33,34);7,10-13,15,17-19H,2,6,8-9,14,16H2,1,3-5H3,(H,30,33);3,6-9,11,13H,1,4-5,10,12H2,2H3,(H,24,27);15-16H,1-14H2,(H,18,19);6-9H,2-5,10,15H2,1H3,(H2,16,17,18);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H4;;/q;;;;;;;;;-1;+1/t28-,38-;25-,35-;16-,17-;17-,18-;;;;7-,8-;;;/m0000...0.../s1
InChIKeyBOJUVLJSWUVNCR-LLZOZFIBSA-N
XLogP30.55
TPSA1057.96 Ų
H-Bond Donors20
H-Bond Acceptors58
Rotatable Bonds88
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004054.58
LogP ≤ 530.55
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1058

Analyze sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite?
The IUPAC name of sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite (CID 157411953) is sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite.
What is the SMILES notation for sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite?
The canonical SMILES for sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite is C.C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1OC.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCl)cc1OC.C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1OC.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(N)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)cc1.[Na+].[O-][Cl+][O-].
What is the InChIKey of sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite?
The InChIKey is BOJUVLJSWUVNCR-LLZOZFIBSA-N. The full InChI is InChI=1S/C47H60N6O11.C42H52N6O9.C29H34N2O8.C29H34N2O7.C22H21ClN2O5.C17H31N3O.C14H21N3O2.C11H21NO4.CH4.ClO2.Na/c1-9-12-13-14-23-61-45(58)53-40(48)31-17-19-32(20-18-31)50-41(54)35-24-30(11-3)37(60-8)25-34(35)33-21-22-36(42(55)49-26-29-15-16-29)51-39(33)44(57)63-27-62-43(56)38(28(4)10-2)52-46(59)64-47(5,6)7;1-6-9-10-11-20-55-42(53)48-37(44)28-14-16-29(17-15-28)46-38(49)32-21-27(8-3)34(54-5)22-31(32)30-18-19-33(39(50)45-23-26-12-13-26)47-36(30)41(52)57-24-56-40(51)35(43)25(4)7-2;1-6-16(3)17(4)28(35)38-15-39-29(36)25-20(10-11-23(31-25)26(32)30-14-18-8-9-18)21-13-24(37-5)19(7-2)12-22(21)27(33)34;1-6-17(3)18(4)28(34)37-16-38-29(35)26-22(10-11-24(31-26)27(33)30-14-19-8-9-19)23-13-25(36-5)20(7-2)12-21(23)15-32;1-3-14-8-15(11-26)17(9-19(14)29-2)16-6-7-18(21(27)24-10-13-4-5-13)25-20(16)22(28)30-12-23;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;;2-1-3;/h11,17-22,24-25,28-29,38H,3,9-10,12-16,23,26-27H2,1-2,4-8H3,(H,49,55)(H,50,54)(H,52,59)(H2,48,53,58);8,14-19,21-22,25-26,35H,3,6-7,9-13,20,23-24,43H2,1-2,4-5H3,(H,45,50)(H,46,49)(H2,44,48,53);7,10-13,16-18H,2,6,8-9,14-15H2,1,3-5H3,(H,30,32)(H,33,34);7,10-13,15,17-19H,2,6,8-9,14,16H2,1,3-5H3,(H,30,33);3,6-9,11,13H,1,4-5,10,12H2,2H3,(H,24,27);15-16H,1-14H2,(H,18,19);6-9H,2-5,10,15H2,1H3,(H2,16,17,18);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H4;;/q;;;;;;;;;-1;+1/t28-,38-;25-,35-;16-,17-;17-,18-;;;;7-,8-;;;/m0000...0.../s1.
What are the key properties of sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite?
sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite has a molecular weight of 4054.58 g/mol, XLogP of 30.55, 88 rotatable bonds, 20 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chloromethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;N,N'-dicyclohexylmorpholine-4-carboximidamide;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;chlorite is sourced from PubChem (CID 157411953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).