[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride

C38H45Cl2N5O9+2 — CID 163960203

IUPAC[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride
SMILESCOC(=O)[C@H](COC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1)NC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C38H41N5O9.2ClH/c1-27(20-29-12-6-4-7-13-29)39-37(47)51-25-42-18-10-16-31(22-42)34(44)41-33(36(46)49-3)24-50-35(45)32-17-11-19-43(23-32)26-52-38(48)40-28(2)21-30-14-8-5-9-15-30;;/h4-19,22-23,27-28,33H,20-21,24-26H2,1-3H3,(H-2,39,40,41,44,47,48);2*1H/p+2/t27-,28-,33-;;/m0../s1
InChIKeyJRWSRTFSJTWIKL-KXGJHMHDSA-P
MW786.71 g/mol
LogP3.86
Rot. Bonds16

About [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride

[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride (PubChem CID 163960203) has the molecular formula C38H45Cl2N5O9+2 and a molecular weight of 786.71 g/mol. Its IUPAC name is [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride
PubChem CID163960203
Molecular FormulaC38H45Cl2N5O9+2
Molecular Weight786.71 g/mol
Exact Mass785.26
IUPAC Name[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride
SMILESCOC(=O)[C@H](COC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1)NC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C38H41N5O9.2ClH/c1-27(20-29-12-6-4-7-13-29)39-37(47)51-25-42-18-10-16-31(22-42)34(44)41-33(36(46)49-3)24-50-35(45)32-17-11-19-43(23-32)26-52-38(48)40-28(2)21-30-14-8-5-9-15-30;;/h4-19,22-23,27-28,33H,20-21,24-26H2,1-3H3,(H-2,39,40,41,44,47,48);2*1H/p+2/t27-,28-,33-;;/m0../s1
InChIKeyJRWSRTFSJTWIKL-KXGJHMHDSA-P
XLogP3.86
TPSA166.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.71
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride with MolForge

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Related Compounds

(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
CID 162186340
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;hexachloride
CID 158690340
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
CID 153488806
(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;chloride
CID 158537246
[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
CID 153488828
tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate
CID 159984361
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
CID 118547258
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
CID 158479221
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride?
The IUPAC name of [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride (CID 163960203) is [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride.
What is the SMILES notation for [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride?
The canonical SMILES for [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride is COC(=O)[C@H](COC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1)NC(=O)c1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1.Cl.Cl.
What is the InChIKey of [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride?
The InChIKey is JRWSRTFSJTWIKL-KXGJHMHDSA-P. The full InChI is InChI=1S/C38H41N5O9.2ClH/c1-27(20-29-12-6-4-7-13-29)39-37(47)51-25-42-18-10-16-31(22-42)34(44)41-33(36(46)49-3)24-50-35(45)32-17-11-19-43(23-32)26-52-38(48)40-28(2)21-30-14-8-5-9-15-30;;/h4-19,22-23,27-28,33H,20-21,24-26H2,1-3H3,(H-2,39,40,41,44,47,48);2*1H/p+2/t27-,28-,33-;;/m0../s1.
What are the key properties of [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride?
[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride has a molecular weight of 786.71 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride is sourced from PubChem (CID 163960203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).