3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid

C50H58N6O15+2 — CID 155011709

IUPAC3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
SMILESCOC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)OCC(NC(=O)c2ccc[n+](COC(=O)N3CCCC[C@H]3C(C(=O)OC)c3ccccc3)c2)C(=O)O)c1
InChIInChI=1S/C50H56N6O15/c1-67-47(63)41(33-15-5-3-6-16-33)39-21-9-11-25-55(39)49(65)70-31-53-23-13-19-35(27-53)43(58)51-37(29-57)46(62)69-30-38(45(60)61)52-44(59)36-20-14-24-54(28-36)32-71-50(66)56-26-12-10-22-40(56)42(48(64)68-2)34-17-7-4-8-18-34/h3-8,13-20,23-24,27-28,37-42,57H,9-12,21-22,25-26,29-32H2,1-2H3,(H-2,51,52,58,59,60,61)/p+2/t37?,38?,39-,40+,41?,42?/m1/s1
InChIKeyNRBUEUTVQKURAG-UXARBMDESA-P
MW983.04 g/mol
LogP2.59
Rot. Bonds19

About 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid

3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid (PubChem CID 155011709) has the molecular formula C50H58N6O15+2 and a molecular weight of 983.04 g/mol. Its IUPAC name is 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
PubChem CID155011709
Molecular FormulaC50H58N6O15+2
Molecular Weight983.04 g/mol
Exact Mass982.39
IUPAC Name3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
SMILESCOC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)OCC(NC(=O)c2ccc[n+](COC(=O)N3CCCC[C@H]3C(C(=O)OC)c3ccccc3)c2)C(=O)O)c1
InChIInChI=1S/C50H56N6O15/c1-67-47(63)41(33-15-5-3-6-16-33)39-21-9-11-25-55(39)49(65)70-31-53-23-13-19-35(27-53)43(58)51-37(29-57)46(62)69-30-38(45(60)61)52-44(59)36-20-14-24-54(28-36)32-71-50(66)56-26-12-10-22-40(56)42(48(64)68-2)34-17-7-4-8-18-34/h3-8,13-20,23-24,27-28,37-42,57H,9-12,21-22,25-26,29-32H2,1-2H3,(H-2,51,52,58,59,60,61)/p+2/t37?,38?,39-,40+,41?,42?/m1/s1
InChIKeyNRBUEUTVQKURAG-UXARBMDESA-P
XLogP2.59
TPSA261.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.04
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid (CID 155011709) is 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid is COC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)OCC(NC(=O)c2ccc[n+](COC(=O)N3CCCC[C@H]3C(C(=O)OC)c3ccccc3)c2)C(=O)O)c1.
What is the InChIKey of 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The InChIKey is NRBUEUTVQKURAG-UXARBMDESA-P. The full InChI is InChI=1S/C50H56N6O15/c1-67-47(63)41(33-15-5-3-6-16-33)39-21-9-11-25-55(39)49(65)70-31-53-23-13-19-35(27-53)43(58)51-37(29-57)46(62)69-30-38(45(60)61)52-44(59)36-20-14-24-54(28-36)32-71-50(66)56-26-12-10-22-40(56)42(48(64)68-2)34-17-7-4-8-18-34/h3-8,13-20,23-24,27-28,37-42,57H,9-12,21-22,25-26,29-32H2,1-2H3,(H-2,51,52,58,59,60,61)/p+2/t37?,38?,39-,40+,41?,42?/m1/s1.
What are the key properties of 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid has a molecular weight of 983.04 g/mol, XLogP of 2.59, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155011709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).