[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride

C162H205Cl8N23O29 — CID 159298150

IUPAC[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride
SMILESCC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.CCN(C)C(=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)O.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N2CCCCC2)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)NCC(=O)O)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C23H29N3O5.C22H28N4O4.C22H27N3O5.C22H27N3O3.C20H25N3O3.C19H21N3O5.2C17H20N2O2.8ClH/c1-4-16(2)20(22(28)29)25-21(27)19-10-12-26(13-11-19)15-31-23(30)24-17(3)14-18-8-6-5-7-9-18;1-15(2)19(20(23)27)25-21(28)18-9-11-26(12-10-18)14-30-22(29)24-16(3)13-17-7-5-4-6-8-17;1-15(2)19(21(27)28)24-20(26)18-9-11-25(12-10-18)14-30-22(29)23-16(3)13-17-7-5-4-6-8-17;1-18(16-19-8-4-2-5-9-19)23-22(27)28-17-24-14-10-20(11-15-24)21(26)25-12-6-3-7-13-25;1-4-22(3)19(24)18-10-12-23(13-11-18)15-26-20(25)21-16(2)14-17-8-6-5-7-9-17;1-14(11-15-5-3-2-4-6-15)21-19(26)27-13-22-9-7-16(8-10-22)18(25)20-12-17(23)24;2*1-14-8-10-19(11-9-14)13-21-17(20)18-15(2)12-16-6-4-3-5-7-16;;;;;;;;/h5-13,16-17,20H,4,14-15H2,1-3H3,(H2-,24,25,27,28,29,30);4-12,15-16,19H,13-14H2,1-3H3,(H3-,23,24,25,27,28,29);4-12,15-16,19H,13-14H2,1-3H3,(H2-,23,24,26,27,28,29);2,4-5,8-11,14-15,18H,3,6-7,12-13,16-17H2,1H3;5-13,16H,4,14-15H2,1-3H3;2-10,14H,11-13H2,1H3,(H2-,20,21,23,24,25,26);2*3-11,15H,12-13H2,1-2H3;8*1H/t16-,17-,20-;2*16-,19-;18-;16-;14-;2*15-;;;;;;;;/m00000000......../s1
InChIKeyVZPUKXNWKWLBRG-KOLVAUQWSA-N
MW3222.18 g/mol
LogP-6.20
Rot. Bonds59

About [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride

[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride (PubChem CID 159298150) has the molecular formula C162H205Cl8N23O29 and a molecular weight of 3222.18 g/mol. Its IUPAC name is [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride.

Molecular Properties

Compound Name[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride
PubChem CID159298150
Molecular FormulaC162H205Cl8N23O29
Molecular Weight3222.18 g/mol
Exact Mass3216.28
IUPAC Name[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride
SMILESCC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.CCN(C)C(=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)O.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N2CCCCC2)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)NCC(=O)O)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C23H29N3O5.C22H28N4O4.C22H27N3O5.C22H27N3O3.C20H25N3O3.C19H21N3O5.2C17H20N2O2.8ClH/c1-4-16(2)20(22(28)29)25-21(27)19-10-12-26(13-11-19)15-31-23(30)24-17(3)14-18-8-6-5-7-9-18;1-15(2)19(20(23)27)25-21(28)18-9-11-26(12-10-18)14-30-22(29)24-16(3)13-17-7-5-4-6-8-17;1-15(2)19(21(27)28)24-20(26)18-9-11-25(12-10-18)14-30-22(29)23-16(3)13-17-7-5-4-6-8-17;1-18(16-19-8-4-2-5-9-19)23-22(27)28-17-24-14-10-20(11-15-24)21(26)25-12-6-3-7-13-25;1-4-22(3)19(24)18-10-12-23(13-11-18)15-26-20(25)21-16(2)14-17-8-6-5-7-9-17;1-14(11-15-5-3-2-4-6-15)21-19(26)27-13-22-9-7-16(8-10-22)18(25)20-12-17(23)24;2*1-14-8-10-19(11-9-14)13-21-17(20)18-15(2)12-16-6-4-3-5-7-16;;;;;;;;/h5-13,16-17,20H,4,14-15H2,1-3H3,(H2-,24,25,27,28,29,30);4-12,15-16,19H,13-14H2,1-3H3,(H3-,23,24,25,27,28,29);4-12,15-16,19H,13-14H2,1-3H3,(H2-,23,24,26,27,28,29);2,4-5,8-11,14-15,18H,3,6-7,12-13,16-17H2,1H3;5-13,16H,4,14-15H2,1-3H3;2-10,14H,11-13H2,1H3,(H2-,20,21,23,24,25,26);2*3-11,15H,12-13H2,1-2H3;8*1H/t16-,17-,20-;2*16-,19-;18-;16-;14-;2*15-;;;;;;;;/m00000000......../s1
InChIKeyVZPUKXNWKWLBRG-KOLVAUQWSA-N
XLogP-6.20
TPSA649.69 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds59
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003222.18
LogP ≤ 5-6.20
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride?
The IUPAC name of [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride (CID 159298150) is [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride.
What is the SMILES notation for [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride?
The canonical SMILES for [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride is CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.CC(C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.CCN(C)C(=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)O.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N2CCCCC2)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)NCC(=O)O)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.Cc1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride?
The InChIKey is VZPUKXNWKWLBRG-KOLVAUQWSA-N. The full InChI is InChI=1S/C23H29N3O5.C22H28N4O4.C22H27N3O5.C22H27N3O3.C20H25N3O3.C19H21N3O5.2C17H20N2O2.8ClH/c1-4-16(2)20(22(28)29)25-21(27)19-10-12-26(13-11-19)15-31-23(30)24-17(3)14-18-8-6-5-7-9-18;1-15(2)19(20(23)27)25-21(28)18-9-11-26(12-10-18)14-30-22(29)24-16(3)13-17-7-5-4-6-8-17;1-15(2)19(21(27)28)24-20(26)18-9-11-25(12-10-18)14-30-22(29)23-16(3)13-17-7-5-4-6-8-17;1-18(16-19-8-4-2-5-9-19)23-22(27)28-17-24-14-10-20(11-15-24)21(26)25-12-6-3-7-13-25;1-4-22(3)19(24)18-10-12-23(13-11-18)15-26-20(25)21-16(2)14-17-8-6-5-7-9-17;1-14(11-15-5-3-2-4-6-15)21-19(26)27-13-22-9-7-16(8-10-22)18(25)20-12-17(23)24;2*1-14-8-10-19(11-9-14)13-21-17(20)18-15(2)12-16-6-4-3-5-7-16;;;;;;;;/h5-13,16-17,20H,4,14-15H2,1-3H3,(H2-,24,25,27,28,29,30);4-12,15-16,19H,13-14H2,1-3H3,(H3-,23,24,25,27,28,29);4-12,15-16,19H,13-14H2,1-3H3,(H2-,23,24,26,27,28,29);2,4-5,8-11,14-15,18H,3,6-7,12-13,16-17H2,1H3;5-13,16H,4,14-15H2,1-3H3;2-10,14H,11-13H2,1H3,(H2-,20,21,23,24,25,26);2*3-11,15H,12-13H2,1-2H3;8*1H/t16-,17-,20-;2*16-,19-;18-;16-;14-;2*15-;;;;;;;;/m00000000......../s1.
What are the key properties of [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride?
[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride has a molecular weight of 3222.18 g/mol, XLogP of -6.20, 59 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[4-[ethyl(methyl)carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;bis((4-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate);2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]acetic acid;[4-(piperidine-1-carbonyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;octachloride is sourced from PubChem (CID 159298150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).