[4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride

C178H235Cl9N26O33 — CID 159239691

IUPAC[4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride
SMILESCC(C)C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC(C)C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.CC(C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)OC.COC(=O)[C@H](CC(C)C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@@H]1CCCN1C(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](CCCN)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C24H31N3O5.C23H30N4O4.C23H29N3O5.C22H30N4O3.C22H27N3O3.C20H23N3O5.C20H25N3O3.9ClH/c1-17(2)14-21(23(29)31-4)26-22(28)20-10-12-27(13-11-20)16-32-24(30)25-18(3)15-19-8-6-5-7-9-19;1-5-17(2)21(23(29)31-4)26-22(28)20-11-13-27(14-12-20)16-32-24(30)25-18(3)15-19-9-7-6-8-10-19;1-16(2)13-20(21(24)28)26-22(29)19-9-11-27(12-10-19)15-31-23(30)25-17(3)14-18-7-5-4-6-8-18;1-16(2)13-20(22(28)29)25-21(27)19-9-11-26(12-10-19)15-31-23(30)24-17(3)14-18-7-5-4-6-8-18;1-17(7-6-12-23)24-21(27)20-10-13-26(14-11-20)16-29-22(28)25-18(2)15-19-8-4-3-5-9-19;1-17(15-19-8-4-3-5-9-19)23-22(27)28-16-24-13-10-20(11-14-24)21(26)25-12-6-7-18(25)2;1-14(12-16-6-4-3-5-7-16)21-20(27)28-13-23-10-8-17(9-11-23)18(24)22-15(2)19(25)26;1-15(2)21-19(24)18-9-11-23(12-10-18)14-26-20(25)22-16(3)13-17-7-5-4-6-8-17;;;;;;;;;/h5-13,17-18,21H,14-16H2,1-4H3,(H-,25,26,28,30);6-14,17-18,21H,5,15-16H2,1-4H3,(H-,25,26,28,30);4-12,16-17,20H,13-15H2,1-3H3,(H3-,24,25,26,28,29,30);4-12,16-17,20H,13-15H2,1-3H3,(H2-,24,25,27,28,29,30);3-5,8-11,13-14,17-18H,6-7,12,15-16,23H2,1-2H3,(H-,24,25,27,28);3-5,8-11,13-14,17-18H,6-7,12,15-16H2,1-2H3;3-11,14-15H,12-13H2,1-2H3,(H2-,21,22,24,25,26,27);4-12,15-16H,13-14H2,1-3H3,(H-,21,22,24,25);9*1H/t18-,21-;17-,18-,21-;2*17-,20-;2*17-,18+;14-,15-;16-;;;;;;;;;/m00001000........./s1
InChIKeyFWSMTDYSAVJFSI-NBRTZLQOSA-N
MW3586.06 g/mol
LogP-4.92
Rot. Bonds71

About [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride

[4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride (PubChem CID 159239691) has the molecular formula C178H235Cl9N26O33 and a molecular weight of 3586.06 g/mol. Its IUPAC name is [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride.

Molecular Properties

Compound Name[4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride
PubChem CID159239691
Molecular FormulaC178H235Cl9N26O33
Molecular Weight3586.06 g/mol
Exact Mass3579.47
IUPAC Name[4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride
SMILESCC(C)C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC(C)C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.CC(C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)OC.COC(=O)[C@H](CC(C)C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@@H]1CCCN1C(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](CCCN)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C24H31N3O5.C23H30N4O4.C23H29N3O5.C22H30N4O3.C22H27N3O3.C20H23N3O5.C20H25N3O3.9ClH/c1-17(2)14-21(23(29)31-4)26-22(28)20-10-12-27(13-11-20)16-32-24(30)25-18(3)15-19-8-6-5-7-9-19;1-5-17(2)21(23(29)31-4)26-22(28)20-11-13-27(14-12-20)16-32-24(30)25-18(3)15-19-9-7-6-8-10-19;1-16(2)13-20(21(24)28)26-22(29)19-9-11-27(12-10-19)15-31-23(30)25-17(3)14-18-7-5-4-6-8-18;1-16(2)13-20(22(28)29)25-21(27)19-9-11-26(12-10-19)15-31-23(30)24-17(3)14-18-7-5-4-6-8-18;1-17(7-6-12-23)24-21(27)20-10-13-26(14-11-20)16-29-22(28)25-18(2)15-19-8-4-3-5-9-19;1-17(15-19-8-4-3-5-9-19)23-22(27)28-16-24-13-10-20(11-14-24)21(26)25-12-6-7-18(25)2;1-14(12-16-6-4-3-5-7-16)21-20(27)28-13-23-10-8-17(9-11-23)18(24)22-15(2)19(25)26;1-15(2)21-19(24)18-9-11-23(12-10-18)14-26-20(25)22-16(3)13-17-7-5-4-6-8-17;;;;;;;;;/h5-13,17-18,21H,14-16H2,1-4H3,(H-,25,26,28,30);6-14,17-18,21H,5,15-16H2,1-4H3,(H-,25,26,28,30);4-12,16-17,20H,13-15H2,1-3H3,(H3-,24,25,26,28,29,30);4-12,16-17,20H,13-15H2,1-3H3,(H2-,24,25,27,28,29,30);3-5,8-11,13-14,17-18H,6-7,12,15-16,23H2,1-2H3,(H-,24,25,27,28);3-5,8-11,13-14,17-18H,6-7,12,15-16H2,1-2H3;3-11,14-15H,12-13H2,1-2H3,(H2-,21,22,24,25,26,27);4-12,15-16H,13-14H2,1-3H3,(H-,21,22,24,25);9*1H/t18-,21-;17-,18-,21-;2*17-,20-;2*17-,18+;14-,15-;16-;;;;;;;;;/m00001000........./s1
InChIKeyFWSMTDYSAVJFSI-NBRTZLQOSA-N
XLogP-4.92
TPSA758.00 Ų
H-Bond Donors19
H-Bond Acceptors32
Rotatable Bonds71
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003586.06
LogP ≤ 5-4.92
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1032

Analyze [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride?
The IUPAC name of [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride (CID 159239691) is [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride.
What is the SMILES notation for [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride?
The canonical SMILES for [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride is CC(C)C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC(C)C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.CC(C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)OC.COC(=O)[C@H](CC(C)C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@@H]1CCCN1C(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](CCCN)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride?
The InChIKey is FWSMTDYSAVJFSI-NBRTZLQOSA-N. The full InChI is InChI=1S/2C24H31N3O5.C23H30N4O4.C23H29N3O5.C22H30N4O3.C22H27N3O3.C20H23N3O5.C20H25N3O3.9ClH/c1-17(2)14-21(23(29)31-4)26-22(28)20-10-12-27(13-11-20)16-32-24(30)25-18(3)15-19-8-6-5-7-9-19;1-5-17(2)21(23(29)31-4)26-22(28)20-11-13-27(14-12-20)16-32-24(30)25-18(3)15-19-9-7-6-8-10-19;1-16(2)13-20(21(24)28)26-22(29)19-9-11-27(12-10-19)15-31-23(30)25-17(3)14-18-7-5-4-6-8-18;1-16(2)13-20(22(28)29)25-21(27)19-9-11-26(12-10-19)15-31-23(30)24-17(3)14-18-7-5-4-6-8-18;1-17(7-6-12-23)24-21(27)20-10-13-26(14-11-20)16-29-22(28)25-18(2)15-19-8-4-3-5-9-19;1-17(15-19-8-4-3-5-9-19)23-22(27)28-16-24-13-10-20(11-14-24)21(26)25-12-6-7-18(25)2;1-14(12-16-6-4-3-5-7-16)21-20(27)28-13-23-10-8-17(9-11-23)18(24)22-15(2)19(25)26;1-15(2)21-19(24)18-9-11-23(12-10-18)14-26-20(25)22-16(3)13-17-7-5-4-6-8-17;;;;;;;;;/h5-13,17-18,21H,14-16H2,1-4H3,(H-,25,26,28,30);6-14,17-18,21H,5,15-16H2,1-4H3,(H-,25,26,28,30);4-12,16-17,20H,13-15H2,1-3H3,(H3-,24,25,26,28,29,30);4-12,16-17,20H,13-15H2,1-3H3,(H2-,24,25,27,28,29,30);3-5,8-11,13-14,17-18H,6-7,12,15-16,23H2,1-2H3,(H-,24,25,27,28);3-5,8-11,13-14,17-18H,6-7,12,15-16H2,1-2H3;3-11,14-15H,12-13H2,1-2H3,(H2-,21,22,24,25,26,27);4-12,15-16H,13-14H2,1-3H3,(H-,21,22,24,25);9*1H/t18-,21-;17-,18-,21-;2*17-,20-;2*17-,18+;14-,15-;16-;;;;;;;;;/m00001000........./s1.
What are the key properties of [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride?
[4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride has a molecular weight of 3586.06 g/mol, XLogP of -4.92, 71 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[[(2R)-5-aminopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;methyl (2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;(2S)-4-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;[4-[(2R)-2-methylpyrrolidine-1-carbonyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride;hydrochloride is sourced from PubChem (CID 159239691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).