[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate

C38H43N5O9+2 — CID 146562160

IUPAC[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate
SMILESCOC(=O)[C@H](COC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C38H41N5O9/c1-27(22-29-10-6-4-7-11-29)39-37(47)51-25-42-18-14-31(15-19-42)34(44)41-33(36(46)49-3)24-50-35(45)32-16-20-43(21-17-32)26-52-38(48)40-28(2)23-30-12-8-5-9-13-30/h4-21,27-28,33H,22-26H2,1-3H3,(H-2,39,40,41,44,47,48)/p+2/t27-,28-,33-/m0/s1
InChIKeyMLCWJHMZYVVUGQ-DRVYDUGISA-P
MW713.79 g/mol
LogP3.02
Rot. Bonds16

About [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate

[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate (PubChem CID 146562160) has the molecular formula C38H43N5O9+2 and a molecular weight of 713.79 g/mol. Its IUPAC name is [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate
PubChem CID146562160
Molecular FormulaC38H43N5O9+2
Molecular Weight713.79 g/mol
Exact Mass713.30
IUPAC Name[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate
SMILESCOC(=O)[C@H](COC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C38H41N5O9/c1-27(22-29-10-6-4-7-11-29)39-37(47)51-25-42-18-14-31(15-19-42)34(44)41-33(36(46)49-3)24-50-35(45)32-16-20-43(21-17-32)26-52-38(48)40-28(2)23-30-12-8-5-9-13-30/h4-21,27-28,33H,22-26H2,1-3H3,(H-2,39,40,41,44,47,48)/p+2/t27-,28-,33-/m0/s1
InChIKeyMLCWJHMZYVVUGQ-DRVYDUGISA-P
XLogP3.02
TPSA166.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.79
LogP ≤ 53.02
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'}

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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-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate (CID 146562160) is [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate is COC(=O)[C@H](COC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate?
The InChIKey is MLCWJHMZYVVUGQ-DRVYDUGISA-P. The full InChI is InChI=1S/C38H41N5O9/c1-27(22-29-10-6-4-7-11-29)39-37(47)51-25-42-18-14-31(15-19-42)34(44)41-33(36(46)49-3)24-50-35(45)32-16-20-43(21-17-32)26-52-38(48)40-28(2)23-30-12-8-5-9-13-30/h4-21,27-28,33H,22-26H2,1-3H3,(H-2,39,40,41,44,47,48)/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-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate?
[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate has a molecular weight of 713.79 g/mol, XLogP of 3.02, 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-4-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 146562160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).