(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide

C35H47N7O9 — CID 160915524

IUPAC(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
SMILESCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCC(=O)NN.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H23N3O4.C14H16N2O4.C3H8N2O/c1-2-15(22)10-19-17(23)16-9-8-14-11-20(16)18(24)21(14)25-12-13-6-4-3-5-7-13;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-2-3(6)5-4/h3-7,14,16H,2,8-12H2,1H3,(H,19,23);1-5,11-12H,6-9H2,(H,17,18);2,4H2,1H3,(H,5,6)/t14-,16+;11-,12+;/m11./s1
InChIKeySRITZXBAHUKKHP-AFHVMMAVSA-N
MW709.80 g/mol
LogP2.34
Rot. Bonds12

About (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide

(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide (PubChem CID 160915524) has the molecular formula C35H47N7O9 and a molecular weight of 709.80 g/mol. Its IUPAC name is (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
PubChem CID160915524
Molecular FormulaC35H47N7O9
Molecular Weight709.80 g/mol
Exact Mass709.34
IUPAC Name(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
SMILESCCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCC(=O)NN.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H23N3O4.C14H16N2O4.C3H8N2O/c1-2-15(22)10-19-17(23)16-9-8-14-11-20(16)18(24)21(14)25-12-13-6-4-3-5-7-13;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-2-3(6)5-4/h3-7,14,16H,2,8-12H2,1H3,(H,19,23);1-5,11-12H,6-9H2,(H,17,18);2,4H2,1H3,(H,5,6)/t14-,16+;11-,12+;/m11./s1
InChIKeySRITZXBAHUKKHP-AFHVMMAVSA-N
XLogP2.34
TPSA204.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.80
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide with MolForge

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Related Compounds

(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 160870464
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158113757
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
cyclohexanamine;(2S,5R)-N-cyclohexyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 157143758
2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]propyl]amino]piperidine-1-carboxylate
CID 157321635
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)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide?
The IUPAC name of (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide (CID 160915524) is (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide.
What is the SMILES notation for (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide?
The canonical SMILES for (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide is CCC(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.CCC(=O)NN.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide?
The InChIKey is SRITZXBAHUKKHP-AFHVMMAVSA-N. The full InChI is InChI=1S/C18H23N3O4.C14H16N2O4.C3H8N2O/c1-2-15(22)10-19-17(23)16-9-8-14-11-20(16)18(24)21(14)25-12-13-6-4-3-5-7-13;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-2-3(6)5-4/h3-7,14,16H,2,8-12H2,1H3,(H,19,23);1-5,11-12H,6-9H2,(H,17,18);2,4H2,1H3,(H,5,6)/t14-,16+;11-,12+;/m11./s1.
What are the key properties of (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide?
(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide has a molecular weight of 709.80 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide is sourced from PubChem (CID 160915524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).