4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium

C25H36N3O6+ — CID 58560186

IUPAC4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium
SMILESCC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](COC=O)NC(=O)[C@@H](CCCC[NH3+])CC1=O
InChIInChI=1S/C25H35N3O6/c1-18(30)27-23-14-19-8-10-22(11-9-19)34-13-5-3-7-21(16-33-17-29)28-25(32)20(15-24(23)31)6-2-4-12-26/h3,5,8-11,17,20-21,23H,2,4,6-7,12-16,26H2,1H3,(H,27,30)(H,28,32)/p+1/b5-3-/t20-,21-,23-/m0/s1
InChIKeyGFJNCCPDGJOUDF-WANKOOSBSA-O
MW474.58 g/mol
LogP0.72
Rot. Bonds8

About 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium

4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium (PubChem CID 58560186) has the molecular formula C25H36N3O6+ and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium.

Molecular Properties

Compound Name4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium
PubChem CID58560186
Molecular FormulaC25H36N3O6+
Molecular Weight474.58 g/mol
Exact Mass474.26
IUPAC Name4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium
SMILESCC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](COC=O)NC(=O)[C@@H](CCCC[NH3+])CC1=O
InChIInChI=1S/C25H35N3O6/c1-18(30)27-23-14-19-8-10-22(11-9-19)34-13-5-3-7-21(16-33-17-29)28-25(32)20(15-24(23)31)6-2-4-12-26/h3,5,8-11,17,20-21,23H,2,4,6-7,12-16,26H2,1H3,(H,27,30)(H,28,32)/p+1/b5-3-/t20-,21-,23-/m0/s1
InChIKeyGFJNCCPDGJOUDF-WANKOOSBSA-O
XLogP0.72
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium with MolForge

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Related Compounds

methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 158829927
methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58560324
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780168
3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
CID 135985680
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780194
methane;methyl (7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 159480080
methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 123493726
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
amino-[4-[(4Z,7S,10S,13S)-13-(methoxycarbamoyl)-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylimino]-methylazanium
CID 87833662
(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
CID 132524120
9H-fluoren-9-ylmethyl N-[(4E,9S,12R)-11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),4,14,17-tetraen-12-yl]carbamate
CID 88928361
5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid
CID 145152464

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium?
The IUPAC name of 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium (CID 58560186) is 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium.
What is the SMILES notation for 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium?
The canonical SMILES for 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium is CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](COC=O)NC(=O)[C@@H](CCCC[NH3+])CC1=O.
What is the InChIKey of 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium?
The InChIKey is GFJNCCPDGJOUDF-WANKOOSBSA-O. The full InChI is InChI=1S/C25H35N3O6/c1-18(30)27-23-14-19-8-10-22(11-9-19)34-13-5-3-7-21(16-33-17-29)28-25(32)20(15-24(23)31)6-2-4-12-26/h3,5,8-11,17,20-21,23H,2,4,6-7,12-16,26H2,1H3,(H,27,30)(H,28,32)/p+1/b5-3-/t20-,21-,23-/m0/s1.
What are the key properties of 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium?
4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium has a molecular weight of 474.58 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium is sourced from PubChem (CID 58560186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).