(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate

C49H64N6O8 — CID 158523211

IUPAC(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.O=C(CC1CCN(C(=O)OCc2ccccc2)CC1)C1CC[C@@H](COCc2ccccc2)CN1
InChIInChI=1S/C28H36N2O4.C21H28N4O4/c31-27(26-12-11-25(18-29-26)20-33-19-23-7-3-1-4-8-23)17-22-13-15-30(16-14-22)28(32)34-21-24-9-5-2-6-10-24;1-15(26)23-11-9-17(10-12-23)22-20(27)19-8-7-18-13-24(19)21(28)25(18)29-14-16-5-3-2-4-6-16/h1-10,22,25-26,29H,11-21H2;2-6,17-19H,7-14H2,1H3,(H,22,27)/t25-,26?;18-,19+/m11/s1
InChIKeyHMLYMOPCGUUWBC-HTMGYBMYSA-N
MW865.09 g/mol
LogP6.09
Rot. Bonds14

About (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate

(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 158523211) has the molecular formula C49H64N6O8 and a molecular weight of 865.09 g/mol. Its IUPAC name is (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate
PubChem CID158523211
Molecular FormulaC49H64N6O8
Molecular Weight865.09 g/mol
Exact Mass864.48
IUPAC Name(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.O=C(CC1CCN(C(=O)OCc2ccccc2)CC1)C1CC[C@@H](COCc2ccccc2)CN1
InChIInChI=1S/C28H36N2O4.C21H28N4O4/c31-27(26-12-11-25(18-29-26)20-33-19-23-7-3-1-4-8-23)17-22-13-15-30(16-14-22)28(32)34-21-24-9-5-2-6-10-24;1-15(26)23-11-9-17(10-12-23)22-20(27)19-8-7-18-13-24(19)21(28)25(18)29-14-16-5-3-2-4-6-16/h1-10,22,25-26,29H,11-21H2;2-6,17-19H,7-14H2,1H3,(H,22,27)/t25-,26?;18-,19+/m11/s1
InChIKeyHMLYMOPCGUUWBC-HTMGYBMYSA-N
XLogP6.09
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate (CID 158523211) is (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate is CC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.O=C(CC1CCN(C(=O)OCc2ccccc2)CC1)C1CC[C@@H](COCc2ccccc2)CN1.
What is the InChIKey of (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is HMLYMOPCGUUWBC-HTMGYBMYSA-N. The full InChI is InChI=1S/C28H36N2O4.C21H28N4O4/c31-27(26-12-11-25(18-29-26)20-33-19-23-7-3-1-4-8-23)17-22-13-15-30(16-14-22)28(32)34-21-24-9-5-2-6-10-24;1-15(26)23-11-9-17(10-12-23)22-20(27)19-8-7-18-13-24(19)21(28)25(18)29-14-16-5-3-2-4-6-16/h1-10,22,25-26,29H,11-21H2;2-6,17-19H,7-14H2,1H3,(H,22,27)/t25-,26?;18-,19+/m11/s1.
What are the key properties of (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate?
(2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 865.09 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(1-acetylpiperidin-4-yl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;benzyl 4-[2-oxo-2-[(5R)-5-(phenylmethoxymethyl)piperidin-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 158523211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).