(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C17H24N4O6S — CID 158214623

IUPAC(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCS(=O)(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H24N4O6S/c1-28(24,25)18-9-10-26-19-16(22)15-8-7-14-11-20(15)17(23)21(14)27-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyNZZAPXDPDNYMJS-CABCVRRESA-N
MW412.47 g/mol
LogP-0.02
Rot. Bonds9

About (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 158214623) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID158214623
Molecular FormulaC17H24N4O6S
Molecular Weight412.47 g/mol
Exact Mass412.14
IUPAC Name(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCS(=O)(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C17H24N4O6S/c1-28(24,25)18-9-10-26-19-16(22)15-8-7-14-11-20(15)17(23)21(14)27-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyNZZAPXDPDNYMJS-CABCVRRESA-N
XLogP-0.02
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693990
tert-butyl N-[2-[[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propan-2-ylcarbamate
CID 118084565
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2S,5R)-N-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159513179
4,4-dimethylpentan-2-yl-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
CID 118073867
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073891
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 158214623) is (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CS(=O)(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is NZZAPXDPDNYMJS-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4O6S/c1-28(24,25)18-9-10-26-19-16(22)15-8-7-14-11-20(15)17(23)21(14)27-12-13-5-3-2-4-6-13/h2-6,14-15,18H,7-12H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of -0.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 158214623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).